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

C11H12ClNO — CID 84781042

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

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

2-(5-chloro-2-methoxy-3,6-dimethylphenyl)acetonitrile (PubChem CID 84781042) has the molecular formula C11H12ClNO and a molecular weight of 209.68 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxy-3,6-dimethylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(5-chloro-2-methoxy-3,6-dimethylphenyl)acetonitrile
PubChem CID84781042
Molecular FormulaC11H12ClNO
Molecular Weight209.68 g/mol
Exact Mass209.06
IUPAC Name2-(5-chloro-2-methoxy-3,6-dimethylphenyl)acetonitrile
SMILESCOc1c(C)cc(Cl)c(C)c1CC#N
InChIInChI=1S/C11H12ClNO/c1-7-6-10(12)8(2)9(4-5-13)11(7)14-3/h6H,4H2,1-3H3
InChIKeyCZFUEIBVOKETER-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

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Related Compounds

2-(5-chloro-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile
CID 84783001
2-(2-chloro-6-methoxy-3,5-dimethylphenyl)acetonitrile
CID 84780993
3-(5-chloro-2-methoxy-3,6-dimethylphenyl)propane-1-thiol
CID 83940433
2-(2,4,5-trimethoxy-3,6-dimethylphenyl)acetonitrile
CID 125466854
2-(5-chloro-2-methoxy-3,6-dimethylphenyl)-N-methylethanamine
CID 82552404
methyl 2-(5-chloro-2-methoxy-3,6-dimethylphenyl)acetate
CID 82552401
2-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)acetonitrile
CID 117302279
2-(4-methoxy-3,5-dimethylphenyl)acetonitrile
CID 45091198
2-(2-chloro-3,5,6-trimethoxyphenyl)acetonitrile
CID 117356095
2-(3-chloro-4-methoxy-2,5,6-trimethylphenyl)acetonitrile
CID 115110965
2-(4-bromo-2-methoxy-3,6-dimethylphenyl)acetonitrile
CID 84804582
4-(5-chloro-2-methoxy-3,6-dimethylphenyl)pentanenitrile
CID 83940496

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxy-3,6-dimethylphenyl)acetonitrile?
The IUPAC name of 2-(5-chloro-2-methoxy-3,6-dimethylphenyl)acetonitrile (CID 84781042) is 2-(5-chloro-2-methoxy-3,6-dimethylphenyl)acetonitrile.
What is the SMILES notation for 2-(5-chloro-2-methoxy-3,6-dimethylphenyl)acetonitrile?
The canonical SMILES for 2-(5-chloro-2-methoxy-3,6-dimethylphenyl)acetonitrile is COc1c(C)cc(Cl)c(C)c1CC#N.
What is the InChIKey of 2-(5-chloro-2-methoxy-3,6-dimethylphenyl)acetonitrile?
The InChIKey is CZFUEIBVOKETER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO/c1-7-6-10(12)8(2)9(4-5-13)11(7)14-3/h6H,4H2,1-3H3.
What are the key properties of 2-(5-chloro-2-methoxy-3,6-dimethylphenyl)acetonitrile?
2-(5-chloro-2-methoxy-3,6-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-(5-chloro-2-methoxy-3,6-dimethylphenyl)acetonitrile is sourced from PubChem (CID 84781042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).