2-(2-chloro-3-methoxyphenyl)acetonitrile

C9H8ClNO — CID 84768626

IUPAC2-(2-chloro-3-methoxyphenyl)acetonitrile
SMILESCOc1cccc(CC#N)c1Cl
InChIInChI=1S/C9H8ClNO/c1-12-8-4-2-3-7(5-6-11)9(8)10/h2-4H,5H2,1H3
InChIKeySBNAWMUTUZYWDL-UHFFFAOYSA-N
MW181.62 g/mol
LogP2.41
Rot. Bonds2

About 2-(2-chloro-3-methoxyphenyl)acetonitrile

2-(2-chloro-3-methoxyphenyl)acetonitrile (PubChem CID 84768626) has the molecular formula C9H8ClNO and a molecular weight of 181.62 g/mol. Its IUPAC name is 2-(2-chloro-3-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(2-chloro-3-methoxyphenyl)acetonitrile
PubChem CID84768626
Molecular FormulaC9H8ClNO
Molecular Weight181.62 g/mol
Exact Mass181.03
IUPAC Name2-(2-chloro-3-methoxyphenyl)acetonitrile
SMILESCOc1cccc(CC#N)c1Cl
InChIInChI=1S/C9H8ClNO/c1-12-8-4-2-3-7(5-6-11)9(8)10/h2-4H,5H2,1H3
InChIKeySBNAWMUTUZYWDL-UHFFFAOYSA-N
XLogP2.41
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.62
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(2-chloro-3-methoxyphenyl)acetonitrile 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-chloro-3-methoxyphenyl)acetonitrile?
The IUPAC name of 2-(2-chloro-3-methoxyphenyl)acetonitrile (CID 84768626) is 2-(2-chloro-3-methoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(2-chloro-3-methoxyphenyl)acetonitrile?
The canonical SMILES for 2-(2-chloro-3-methoxyphenyl)acetonitrile is COc1cccc(CC#N)c1Cl.
What is the InChIKey of 2-(2-chloro-3-methoxyphenyl)acetonitrile?
The InChIKey is SBNAWMUTUZYWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO/c1-12-8-4-2-3-7(5-6-11)9(8)10/h2-4H,5H2,1H3.
What are the key properties of 2-(2-chloro-3-methoxyphenyl)acetonitrile?
2-(2-chloro-3-methoxyphenyl)acetonitrile has a molecular weight of 181.62 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3-methoxyphenyl)acetonitrile is sourced from PubChem (CID 84768626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).