A summary of the most common chemical descriptors (InChI Key and SMILES codes) for 2,4-Dinitroaniline are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the 2,4-Dinitroaniline?

The molecule 2,4-Dinitroaniline presents a molecular formula of C6H5N3O4 and its IUPAC name is 2,4-dinitroaniline.

2,4-Dinitroaniline is an organic molecule with the chemical formula C6H4N2O4. It is a pale yellow solid that is insoluble in water. It is used as a herbicide and as a dye..

2,4-Dinitroaniline is produced by the nitration of aniline. The aniline is first converted to aniline hydrochloride, which is then reacted with nitric acid..

2,4-Dinitroaniline is used as a herbicide. It is effective against a wide range of weeds, including grasses, sedges, and broad-leaved weeds. It is also used as a dye..

2,4-Dinitroaniline is moderately toxic to humans. Symptoms of exposure include irritation of the skin, eyes, and respiratory tract..

3D structure

Cartesian coordinates

Geometry of 2,4-Dinitroaniline in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing


2,4-Dinitroaniline LXQOQPGNCGEELI-UHFFFAOYSA-N chemical compound 2D structure molecule svg


Molecule descriptors

IUPAC name2,4-dinitroaniline
InChI codeInChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3

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.

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:

Physico-Chemical properties

IUPAC name2,4-dinitroaniline
Molecular formulaC6H5N3O4
Molecular weight183.122
Melting point (ºC)177
Boiling point (ºC)-
Density (g/cm3)-
Molar refractivity48.49
Topological polar surface area34.1

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.