5-bromo-4-chloro-2-methylbenzonitrile

C8H5BrClN — CID 131441428

IUPAC5-bromo-4-chloro-2-methylbenzonitrile
SMILESCc1cc(Cl)c(Br)cc1C#N
InChIInChI=1S/C8H5BrClN/c1-5-2-8(10)7(9)3-6(5)4-11/h2-3H,1H3
InChIKeyHXCCJRVMPZGUME-UHFFFAOYSA-N
MW230.49 g/mol
LogP3.28
Rot. Bonds

About 5-bromo-4-chloro-2-methylbenzonitrile

5-bromo-4-chloro-2-methylbenzonitrile (PubChem CID 131441428) has the molecular formula C8H5BrClN and a molecular weight of 230.49 g/mol. Its IUPAC name is 5-bromo-4-chloro-2-methylbenzonitrile.

Molecular Properties

Compound Name5-bromo-4-chloro-2-methylbenzonitrile
PubChem CID131441428
Molecular FormulaC8H5BrClN
Molecular Weight230.49 g/mol
Exact Mass228.93
IUPAC Name5-bromo-4-chloro-2-methylbenzonitrile
SMILESCc1cc(Cl)c(Br)cc1C#N
InChIInChI=1S/C8H5BrClN/c1-5-2-8(10)7(9)3-6(5)4-11/h2-3H,1H3
InChIKeyHXCCJRVMPZGUME-UHFFFAOYSA-N
XLogP3.28
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.49
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-bromo-4-chloro-2-methylbenzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

2,5-dibromo-4-chlorobenzonitrile
CID 169336345
4-bromo-2,5-dimethylbenzonitrile
CID 56604249
5-bromo-4-isocyano-2-methylbenzonitrile
CID 140759937
1,5-dibromo-2-chloro-4-methylbenzene
CID 18927059
4-chloro-5-fluoro-2-methylbenzonitrile;ethene
CID 164517256
4-bromo-5-hydroxy-2-methylbenzonitrile
CID 131314645
2-chloro-5-cyano-4-methylbenzenesulfonyl chloride
CID 130960866
2-(5-bromo-4-chloro-2-methylphenyl)propanenitrile
CID 84806025
2,4-dibromo-5-methylbenzonitrile
CID 12580552
5-bromo-2-hydroxy-4-methylbenzonitrile
CID 67186294
2-chloro-4-hydroxy-5-methylbenzonitrile;ethane
CID 145267621
2-(2-bromo-5-chloro-4-methylanilino)-4-methylbenzonitrile
CID 104723789

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-2-methylbenzonitrile?
The IUPAC name of 5-bromo-4-chloro-2-methylbenzonitrile (CID 131441428) is 5-bromo-4-chloro-2-methylbenzonitrile.
What is the SMILES notation for 5-bromo-4-chloro-2-methylbenzonitrile?
The canonical SMILES for 5-bromo-4-chloro-2-methylbenzonitrile is Cc1cc(Cl)c(Br)cc1C#N.
What is the InChIKey of 5-bromo-4-chloro-2-methylbenzonitrile?
The InChIKey is HXCCJRVMPZGUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClN/c1-5-2-8(10)7(9)3-6(5)4-11/h2-3H,1H3.
What are the key properties of 5-bromo-4-chloro-2-methylbenzonitrile?
5-bromo-4-chloro-2-methylbenzonitrile has a molecular weight of 230.49 g/mol, XLogP of 3.28, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-2-methylbenzonitrile is sourced from PubChem (CID 131441428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).