2-(bromomethyl)-4-chloro-6-methoxybenzonitrile

C9H7BrClNO — CID 171015635

IUPAC2-(bromomethyl)-4-chloro-6-methoxybenzonitrile
SMILESCOc1cc(Cl)cc(CBr)c1C#N
InChIInChI=1S/C9H7BrClNO/c1-13-9-3-7(11)2-6(4-10)8(9)5-12/h2-3H,4H2,1H3
InChIKeyYKPQXWGWCFEMGR-UHFFFAOYSA-N
MW260.52 g/mol
LogP3.12
Rot. Bonds2

About 2-(bromomethyl)-4-chloro-6-methoxybenzonitrile

2-(bromomethyl)-4-chloro-6-methoxybenzonitrile (PubChem CID 171015635) has the molecular formula C9H7BrClNO and a molecular weight of 260.52 g/mol. Its IUPAC name is 2-(bromomethyl)-4-chloro-6-methoxybenzonitrile.

Molecular Properties

Compound Name2-(bromomethyl)-4-chloro-6-methoxybenzonitrile
PubChem CID171015635
Molecular FormulaC9H7BrClNO
Molecular Weight260.52 g/mol
Exact Mass258.94
IUPAC Name2-(bromomethyl)-4-chloro-6-methoxybenzonitrile
SMILESCOc1cc(Cl)cc(CBr)c1C#N
InChIInChI=1S/C9H7BrClNO/c1-13-9-3-7(11)2-6(4-10)8(9)5-12/h2-3H,4H2,1H3
InChIKeyYKPQXWGWCFEMGR-UHFFFAOYSA-N
XLogP3.12
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.52
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(bromomethyl)-4-chloro-6-methoxybenzonitrile 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

4-chloro-2,6-dimethoxybenzonitrile
CID 71485579
2-(bromomethyl)-6-chloro-4-fluorobenzonitrile
CID 147490286
2-(5-chloro-2-fluoro-3-methoxyphenyl)acetonitrile
CID 84775470
1-(bromomethyl)-5-chloro-2-hexoxy-3-methoxybenzene
CID 113438868
methyl 2-(bromomethyl)-4-chloro-6-cyanobenzoate
CID 131328524
4-amino-2-(cyanomethyl)-6-methoxybenzonitrile
CID 171012920
3-(bromomethyl)-5-chloro-2-iodobenzonitrile
CID 171012597
1-(bromomethyl)-5-chloro-3-fluoro-2-methoxybenzene
CID 131593007
1-(bromomethyl)-5-chloro-2-(3-ethylsulfonylpropoxy)-3-methoxybenzene
CID 104666435
5-chloro-1-ethyl-3-methoxy-2-methylbenzene
CID 157390300
4-cyano-3-ethyl-5-methoxybenzoic acid
CID 131475203
(5-chloro-3-methoxy-2-propan-2-ylphenyl)methanamine
CID 84680067

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-chloro-6-methoxybenzonitrile?
The IUPAC name of 2-(bromomethyl)-4-chloro-6-methoxybenzonitrile (CID 171015635) is 2-(bromomethyl)-4-chloro-6-methoxybenzonitrile.
What is the SMILES notation for 2-(bromomethyl)-4-chloro-6-methoxybenzonitrile?
The canonical SMILES for 2-(bromomethyl)-4-chloro-6-methoxybenzonitrile is COc1cc(Cl)cc(CBr)c1C#N.
What is the InChIKey of 2-(bromomethyl)-4-chloro-6-methoxybenzonitrile?
The InChIKey is YKPQXWGWCFEMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClNO/c1-13-9-3-7(11)2-6(4-10)8(9)5-12/h2-3H,4H2,1H3.
What are the key properties of 2-(bromomethyl)-4-chloro-6-methoxybenzonitrile?
2-(bromomethyl)-4-chloro-6-methoxybenzonitrile has a molecular weight of 260.52 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-chloro-6-methoxybenzonitrile is sourced from PubChem (CID 171015635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).