2-(2-chloroacetyl)benzonitrile

C9H6ClNO — CID 13882

IUPAC2-(2-chloroacetyl)benzonitrile
SMILESN#Cc1ccccc1C(=O)CCl
InChIInChI=1S/C9H6ClNO/c10-5-9(12)8-4-2-1-3-7(8)6-11/h1-4H,5H2
InChIKeyQLWBWNBFUCQEJM-UHFFFAOYSA-N
MW179.61 g/mol
LogP1.98
Rot. Bonds2

About 2-(2-chloroacetyl)benzonitrile

2-(2-chloroacetyl)benzonitrile (PubChem CID 13882) has the molecular formula C9H6ClNO and a molecular weight of 179.61 g/mol. Its IUPAC name is 2-(2-chloroacetyl)benzonitrile.

Molecular Properties

Compound Name2-(2-chloroacetyl)benzonitrile
PubChem CID13882
Molecular FormulaC9H6ClNO
Molecular Weight179.61 g/mol
Exact Mass179.01
IUPAC Name2-(2-chloroacetyl)benzonitrile
SMILESN#Cc1ccccc1C(=O)CCl
InChIInChI=1S/C9H6ClNO/c10-5-9(12)8-4-2-1-3-7(8)6-11/h1-4H,5H2
InChIKeyQLWBWNBFUCQEJM-UHFFFAOYSA-N
XLogP1.98
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.61
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2-chloroacetyl)benzonitrile 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 2-(2-chloroacetyl)benzonitrile?
The IUPAC name of 2-(2-chloroacetyl)benzonitrile (CID 13882) is 2-(2-chloroacetyl)benzonitrile.
What is the SMILES notation for 2-(2-chloroacetyl)benzonitrile?
The canonical SMILES for 2-(2-chloroacetyl)benzonitrile is N#Cc1ccccc1C(=O)CCl.
What is the InChIKey of 2-(2-chloroacetyl)benzonitrile?
The InChIKey is QLWBWNBFUCQEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO/c10-5-9(12)8-4-2-1-3-7(8)6-11/h1-4H,5H2.
What are the key properties of 2-(2-chloroacetyl)benzonitrile?
2-(2-chloroacetyl)benzonitrile has a molecular weight of 179.61 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroacetyl)benzonitrile is sourced from PubChem (CID 13882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).