2-(2-chloro-6-methoxy-3,5-dimethylphenyl)acetonitrile

C11H12ClNO — CID 84780993

IUPAC2-(2-chloro-6-methoxy-3,5-dimethylphenyl)acetonitrile
SMILESCOc1c(C)cc(C)c(Cl)c1CC#N
InChIInChI=1S/C11H12ClNO/c1-7-6-8(2)11(14-3)9(4-5-13)10(7)12/h6H,4H2,1-3H3
InChIKeyVVGDCPXTYSKJAM-UHFFFAOYSA-N
MW209.68 g/mol
LogP3.03
Rot. Bonds2

About 2-(2-chloro-6-methoxy-3,5-dimethylphenyl)acetonitrile

2-(2-chloro-6-methoxy-3,5-dimethylphenyl)acetonitrile (PubChem CID 84780993) has the molecular formula C11H12ClNO and a molecular weight of 209.68 g/mol. Its IUPAC name is 2-(2-chloro-6-methoxy-3,5-dimethylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(2-chloro-6-methoxy-3,5-dimethylphenyl)acetonitrile
PubChem CID84780993
Molecular FormulaC11H12ClNO
Molecular Weight209.68 g/mol
Exact Mass209.06
IUPAC Name2-(2-chloro-6-methoxy-3,5-dimethylphenyl)acetonitrile
SMILESCOc1c(C)cc(C)c(Cl)c1CC#N
InChIInChI=1S/C11H12ClNO/c1-7-6-8(2)11(14-3)9(4-5-13)10(7)12/h6H,4H2,1-3H3
InChIKeyVVGDCPXTYSKJAM-UHFFFAOYSA-N
XLogP3.03
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(2-chloro-6-methoxy-3,5-dimethylphenyl)acetonitrile 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-chloro-2-methoxy-3,6-dimethylphenyl)acetonitrile
CID 84781042
2-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)acetonitrile
CID 117302279
2-(2-chloro-3,5,6-trimethoxyphenyl)acetonitrile
CID 117356095
2-(2-chloro-6-methoxy-3,5-dimethylphenyl)ethanol
CID 117306109
2-(4-methoxy-3,5-dimethylphenyl)acetonitrile
CID 45091198
2-(3-chloro-4-methoxy-2,5,6-trimethylphenyl)acetonitrile
CID 115110965
2-(3-chloro-2-hydroxy-4,6-dimethylphenyl)acetonitrile
CID 84773777
2-[3,5-bis(cyanomethyl)-2,4,6-trimethoxyphenyl]acetonitrile
CID 86065154
2-(cyanomethyl)-3-methoxy-4-methylbenzonitrile
CID 171027165
2-(4-chloro-3-methoxy-5-methylphenyl)acetonitrile
CID 84773818
2-(5-chloro-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile
CID 84783001
2-(4-bromo-2-methoxy-3,6-dimethylphenyl)acetonitrile
CID 84804582

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-methoxy-3,5-dimethylphenyl)acetonitrile?
The IUPAC name of 2-(2-chloro-6-methoxy-3,5-dimethylphenyl)acetonitrile (CID 84780993) is 2-(2-chloro-6-methoxy-3,5-dimethylphenyl)acetonitrile.
What is the SMILES notation for 2-(2-chloro-6-methoxy-3,5-dimethylphenyl)acetonitrile?
The canonical SMILES for 2-(2-chloro-6-methoxy-3,5-dimethylphenyl)acetonitrile is COc1c(C)cc(C)c(Cl)c1CC#N.
What is the InChIKey of 2-(2-chloro-6-methoxy-3,5-dimethylphenyl)acetonitrile?
The InChIKey is VVGDCPXTYSKJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO/c1-7-6-8(2)11(14-3)9(4-5-13)10(7)12/h6H,4H2,1-3H3.
What are the key properties of 2-(2-chloro-6-methoxy-3,5-dimethylphenyl)acetonitrile?
2-(2-chloro-6-methoxy-3,5-dimethylphenyl)acetonitrile has a molecular weight of 209.68 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-methoxy-3,5-dimethylphenyl)acetonitrile is sourced from PubChem (CID 84780993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).