What is the molecular formula of 2-bromo-3-heptyl-5-hydroxy-1,4-naphthoquinone?

2-bromo-3-heptyl-5-hydroxy-1,4-naphthoquinone has a molecular formula of C17H19BrO3

What is the InChI Key of 2-bromo-3-heptyl-5-hydroxy-1,4-naphthoquinone molecule?

The InChI Key of 2-bromo-3-heptyl-5-hydroxy-1,4-naphthoquinone is: MEBRCRWMBFUEDT-UHFFFAOYSA-N.

2-bromo-3-heptyl-5-hydroxy-1,4-naphthoquinone

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for 2-bromo-3-heptyl-5-hydroxy-1,4-naphthoquinone are summarized together with 3D and 2D structures and relevant physico-chemical properties.

Table of Contents

1. What is 2-bromo-3-heptyl-5-hydroxy-1,4-naphthoquinone?
2. 3D Structure
3. Cartesian coordinates
4. 2D Drawing
5. Molecule descriptors
6. Physico-Chemical properties

What is 2-bromo-3-heptyl-5-hydroxy-1,4-naphthoquinone?

The molecule 2-bromo-3-heptyl-5-hydroxy-1,4-naphthoquinone presents a molecular formula of C17H19BrO3 and its IUPAC name is 2-bromanyl-3-heptyl-5-oxidanyl-naphthalene-1,4-dione.

3D structure

Cartesian coordinates

Geometry of 2-bromo-3-heptyl-5-hydroxy-1,4-naphthoquinone in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

2-bromo-3-heptyl-5-hydroxy-1,4-naphthoquinone MEBRCRWMBFUEDT-UHFFFAOYSA-N chemical compound 2D structure molecule svg — 2-bromo-3-heptyl-5-hydroxy-1,4-naphthoquinone

Molecule descriptors

IUPAC name	2-bromo-3-heptyl-5-hydroxy-1,4-naphthoquinone
InChI code	InChI=1S/C17H19BrO3/c1-2-3-4-5-6-8-12-15(18)17(21)11-9-7-10-13(19)14(11)16(12)20/h7,9-10,19H,2-6,8H2,1H3
InChI Key	MEBRCRWMBFUEDT-UHFFFAOYSA-N
SMILES	CCCCCCCC1=C(C(=O)C2=C(C1=O)C(=CC=C2)O)Br

Physico-Chemical properties

IUPAC name	2-bromanyl-3-heptyl-5-oxidanyl-naphthalene-1,4-dione
Molecular formula	C17H19BrO3
Molecular weight	351.2
Melting point (ºC)
Boiling point (ºC)
Density (g/cm³)
Molar refractivity
LogP	6.1
Topological polar surface area	54.4

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

The n-octanol/water partition coeficient (K_ow) data is applied in toxicology and drug research. K_ow 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(K_ow) (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.