Dinitolmide

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Dinitolmide are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the Dinitolmide?

The molecule Dinitolmide presents a molecular formula of C8H7N3O5 and its IUPAC name is 2-methyl-3,5-dinitrobenzamide.

Dinitolmide is a molecule that is used as an insecticide and acaricide. It is a member of the family of compounds known as quaternary ammonium salts. Dinitolmide is a white, crystalline solid that is soluble in water. It has a molecular weight of 222.3 g/mol and a melting point of 118-120°C..

Dinitolmide is used to control a variety of insects and mites, including aphids, whiteflies, thrips, leafhoppers, and spider mites. It is typically applied as a foliar spray, and is effective against both adults and larvae. Dinitolmide is typically used at a concentration of 0.5-2.0%..

Dinitolmide is a broad-spectrum insecticide that is relatively safe to humans and animals. However, it is highly toxic to fish and aquatic invertebrates. It should not be used near water bodies..

3D structure

Cartesian coordinates

Geometry of Dinitolmide in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

Dinitolmide ZEFNOZRLAWVAQF-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Dinitolmide

 

Molecule descriptors

 
IUPAC name2-methyl-3,5-dinitrobenzamide
InChI codeInChI=1S/C8H7N3O5/c1-4-6(8(9)12)2-5(10(13)14)3-7(4)11(15)16/h2-3H,1H3,(H2,9,12)
InChI KeyZEFNOZRLAWVAQF-UHFFFAOYSA-N
SMILESCc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-]

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

  • 148-01-6
  • 148M016
  • 2-Methyl-3,5-dinitrobenzamide
  • 2-Methyl-3,5-dinitrobenzamide, 9CI
  • 2-methyl-3,5-dinitro-benzamide
  • 3,5-Dinitro Toluamide
  • 3,5-Dinitro-2-methylbenzamide
  • 3,5-Dinitro-o-toluamide
  • 3,5-Dinitro-ortho-toluamide
  • AB00052301_04
  • AC-20062
  • AOX68RY4TV
  • Abilene
  • BBL003876
  • BRN 1990738
  • BSPBio_002990
  • Benzamide, 2-methyl-3,5-dinitro-
  • CCG-40029
  • CS-4501
  • Caswell No. 932
  • Coccidine
  • Coccidine A
  • Coccidot
  • D.O.T.
  • D07857
  • DB-021326
  • DB11480
  • DSSTox_CID_22521
  • DSSTox_GSID_42521
  • DSSTox_RID_80047
  • Dinitolmida
  • Dinitolmide
  • Dinitolmide (INN)
  • Dinitolmide (Zoalene)
  • Dinitolmide, BAN, INN
  • Dinitolmidum
  • Dinitro-o-toluamide
  • Dinitrotoluamide
  • Dinitrotoluamide (Related)
  • DivK1c_000214
  • E77947
  • EPA Pesticide Chemical Code 037510
  • FT-0614722
  • HMS1922A07
  • HMS3089A22
  • HMS3652K20
  • HMS500K16
  • HSDB 7192
  • HY-B1004
  • IDI1_000214
  • KBio1_000214
  • KBio2_001752
  • KBio2_004320
  • KBio2_006888
  • KBio3_002490
  • KBioGR_001024
  • KBioSS_001752
  • MFCD00072065
  • MLS002695903
  • Methyldinitrobenzamide
  • Methyldinitrobenzamide (Related)
  • NCGC00094985-01
  • NCGC00094985-02
  • NCGC00094985-03
  • NCGC00094985-05
  • NCGC00255914-01
  • NINDS_000214
  • NSC 758213
  • NSC-758213
  • NSC758213
  • Pharmakon1600-01503036
  • Q4024614
  • SBI-0051752.P002
  • SMR001253784
  • SPECTRUM1503036
  • SR-01000872611
  • SR-01000872611-2
  • SR-01000872611-3
  • STK395739
  • SW219233-1
  • Salcostat
  • VS-01441
  • W-108109
  • Whitsyn T
  • Zamix
  • Zoalele
  • Zoalene
  • Zoamix
  • dinitolmide
  • o-Toluamide, 3,5-dinitro-
  • s4141

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC2040950
  • CAS-148-01-6
  • UNII-AOX68RY4TV
  • AKOS003282656
  • BRD-K93240442-001-02-7
  • BRD-K93240442-001-04-3
  • DTXSID6042521
  • CHEMBL472565
  • CHEBI:174162
  • Tox21_111374
  • Tox21_301320
  • Tox21_111374_1
  • EINECS 205-706-4
  • SPBio_000773
  • SCHEMBL43712
  • Spectrum_001272
  • Spectrum2_000677
  • Spectrum3_001545
  • Spectrum4_000732
  • Spectrum5_001231

Physico-Chemical properties

IUPAC name2-methyl-3,5-dinitrobenzamide
Molecular formulaC8H7N3O5
Molecular weight225.158
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity57.15
LogP2.7
Topological polar surface area134.7

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.