Indan

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

What is the Indan?

The molecule Indan presents a molecular formula of C9H10 and its IUPAC name is indan.

A molecule is an electrically neutral group of two or more atoms held together by chemical bonds. Molecules are distinguished from ions by their lack of electrical charge. However, in quantum physics, organic chemistry, and biochemistry, the term molecule is often used less strictly, also being applied to polyatomic ions..

In the simplest view of a molecule as a point, it is electrically neutral. This means that the electrically charged particles (protons in the nucleus and electrons in orbitals) cancel each other out. The study of molecules is molecular physics, while the interaction of molecules with electromagnetic radiation is molecular spectroscopy..

Molecules are commonly observed in nature as solids, liquids, or gases. A molecule may be electrically polar or non-polar. Polar molecules have a net dipole moment as a result of the asymmetric arrangement of their constituent atoms. Non-polar molecules do not have a dipole moment..

The term molecule is often used in reference to polyatomic ions. In this context, a molecule is an electrically charged group of two or more atoms. The charge on a molecule can be positive, negative, or neutral..

Molecules are the simplest units of matter and are fundamental in the fields of chemistry and physics. In chemistry, a molecule is the smallest particle of a substance that has the chemical properties of that substance. In physics, a molecule is the smallest particle of an element or compound that has the physical properties of that element or compound..

Molecules are made up of atoms, which are the smallest units of matter that have the chemical properties of an element. The atoms in a molecule are held together by chemical bonds, which are forces that hold the atoms together in a certain arrangement..

Molecules can be either simple or complex. Simple molecules are made up of only one kind of atom, while complex molecules are made up of two or more different kinds of atoms..

Molecules can be either organic or inorganic. Organic molecules are those that contain carbon, while inorganic molecules are those that do not contain carbon..

Molecules can be either natural or synthetic. Natural molecules are those that occur naturally in the world, while synthetic molecules are those that are created by humans..

3D structure

Cartesian coordinates

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

2D drawing

 

Indan PQNFLJBBNBOBRQ-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Indan

 

Molecule descriptors

 
IUPAC nameindan
InChI codeInChI=1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3
InChI KeyPQNFLJBBNBOBRQ-UHFFFAOYSA-N
SMILESc12c(CCC1)cccc2

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 nameindan
Molecular formulaC9H10
Molecular weight118.176
Melting point (ºC)-51
Boiling point (ºC)176
Density (g/cm3)0.970
Molar refractivity39.07
LogP2.2
Topological polar surface area26.3

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.