4-bromo-2-(bromomethyl)-3-chlorobenzonitrile

C8H4Br2ClN — CID 70090171

IUPAC4-bromo-2-(bromomethyl)-3-chlorobenzonitrile
SMILESN#Cc1ccc(Br)c(Cl)c1CBr
InChIInChI=1S/C8H4Br2ClN/c9-3-6-5(4-12)1-2-7(10)8(6)11/h1-2H,3H2
InChIKeyOBUXQIMBHSLUOH-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.87
Rot. Bonds1

About 4-bromo-2-(bromomethyl)-3-chlorobenzonitrile

4-bromo-2-(bromomethyl)-3-chlorobenzonitrile (PubChem CID 70090171) has the molecular formula C8H4Br2ClN and a molecular weight of 309.39 g/mol. Its IUPAC name is 4-bromo-2-(bromomethyl)-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-bromo-2-(bromomethyl)-3-chlorobenzonitrile
PubChem CID70090171
Molecular FormulaC8H4Br2ClN
Molecular Weight309.39 g/mol
Exact Mass306.84
IUPAC Name4-bromo-2-(bromomethyl)-3-chlorobenzonitrile
SMILESN#Cc1ccc(Br)c(Cl)c1CBr
InChIInChI=1S/C8H4Br2ClN/c9-3-6-5(4-12)1-2-7(10)8(6)11/h1-2H,3H2
InChIKeyOBUXQIMBHSLUOH-UHFFFAOYSA-N
XLogP3.87
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-bromo-2-(bromomethyl)-3-chlorobenzonitrile 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 4-bromo-2-(bromomethyl)-3-chlorobenzonitrile?
The IUPAC name of 4-bromo-2-(bromomethyl)-3-chlorobenzonitrile (CID 70090171) is 4-bromo-2-(bromomethyl)-3-chlorobenzonitrile.
What is the SMILES notation for 4-bromo-2-(bromomethyl)-3-chlorobenzonitrile?
The canonical SMILES for 4-bromo-2-(bromomethyl)-3-chlorobenzonitrile is N#Cc1ccc(Br)c(Cl)c1CBr.
What is the InChIKey of 4-bromo-2-(bromomethyl)-3-chlorobenzonitrile?
The InChIKey is OBUXQIMBHSLUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Br2ClN/c9-3-6-5(4-12)1-2-7(10)8(6)11/h1-2H,3H2.
What are the key properties of 4-bromo-2-(bromomethyl)-3-chlorobenzonitrile?
4-bromo-2-(bromomethyl)-3-chlorobenzonitrile has a molecular weight of 309.39 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(bromomethyl)-3-chlorobenzonitrile is sourced from PubChem (CID 70090171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).