6-bromo-1,3-benzodioxole-5-carbonitrile

C8H4BrNO2 — CID 2764398

IUPAC6-bromo-1,3-benzodioxole-5-carbonitrile
SMILESN#Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C8H4BrNO2/c9-6-2-8-7(11-4-12-8)1-5(6)3-10/h1-2H,4H2
InChIKeyYJAZLOORQHTWFN-UHFFFAOYSA-N
MW226.03 g/mol
LogP2.05
Rot. Bonds

About 6-bromo-1,3-benzodioxole-5-carbonitrile

6-bromo-1,3-benzodioxole-5-carbonitrile (PubChem CID 2764398) has the molecular formula C8H4BrNO2 and a molecular weight of 226.03 g/mol. Its IUPAC name is 6-bromo-1,3-benzodioxole-5-carbonitrile.

Molecular Properties

Compound Name6-bromo-1,3-benzodioxole-5-carbonitrile
PubChem CID2764398
Molecular FormulaC8H4BrNO2
Molecular Weight226.03 g/mol
Exact Mass224.94
IUPAC Name6-bromo-1,3-benzodioxole-5-carbonitrile
SMILESN#Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C8H4BrNO2/c9-6-2-8-7(11-4-12-8)1-5(6)3-10/h1-2H,4H2
InChIKeyYJAZLOORQHTWFN-UHFFFAOYSA-N
XLogP2.05
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.03
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-bromo-1,3-benzodioxole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1,3-benzodioxole-5-carbonitrile?
The IUPAC name of 6-bromo-1,3-benzodioxole-5-carbonitrile (CID 2764398) is 6-bromo-1,3-benzodioxole-5-carbonitrile.
What is the SMILES notation for 6-bromo-1,3-benzodioxole-5-carbonitrile?
The canonical SMILES for 6-bromo-1,3-benzodioxole-5-carbonitrile is N#Cc1cc2c(cc1Br)OCO2.
What is the InChIKey of 6-bromo-1,3-benzodioxole-5-carbonitrile?
The InChIKey is YJAZLOORQHTWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrNO2/c9-6-2-8-7(11-4-12-8)1-5(6)3-10/h1-2H,4H2.
What are the key properties of 6-bromo-1,3-benzodioxole-5-carbonitrile?
6-bromo-1,3-benzodioxole-5-carbonitrile has a molecular weight of 226.03 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1,3-benzodioxole-5-carbonitrile is sourced from PubChem (CID 2764398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).