molecular iodine

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

What is molecular iodine?

The molecule molecular iodine presents a molecular formula of I2 and its IUPAC name is molecular iodine.

3D structure

Cartesian coordinates

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

2D drawing

 

molecular iodine PNDPGZBMCMUPRI-UHFFFAOYSA-N chemical compound 2D structure molecule svg
molecular iodine

 

Molecule descriptors

 
IUPAC namemolecular iodine
InChI codeInChI=1S/I2/c1-2
InChI KeyPNDPGZBMCMUPRI-UHFFFAOYSA-N
SMILESII

Physico-Chemical properties

IUPAC namemolecular iodine
Molecular formulaI2
Molecular weight253.8089
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity
LogP1.7
Topological polar surface area0

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.