2-(2-chloro-3,5,6-trimethoxyphenyl)acetonitrile

C11H12ClNO3 — CID 117356095

IUPAC2-(2-chloro-3,5,6-trimethoxyphenyl)acetonitrile
SMILESCOc1cc(OC)c(OC)c(CC#N)c1Cl
InChIInChI=1S/C11H12ClNO3/c1-14-8-6-9(15-2)11(16-3)7(4-5-13)10(8)12/h6H,4H2,1-3H3
InChIKeyCEQKJRDFFMKYPK-UHFFFAOYSA-N
MW241.67 g/mol
LogP2.43
Rot. Bonds4

About 2-(2-chloro-3,5,6-trimethoxyphenyl)acetonitrile

2-(2-chloro-3,5,6-trimethoxyphenyl)acetonitrile (PubChem CID 117356095) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is 2-(2-chloro-3,5,6-trimethoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(2-chloro-3,5,6-trimethoxyphenyl)acetonitrile
PubChem CID117356095
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name2-(2-chloro-3,5,6-trimethoxyphenyl)acetonitrile
SMILESCOc1cc(OC)c(OC)c(CC#N)c1Cl
InChIInChI=1S/C11H12ClNO3/c1-14-8-6-9(15-2)11(16-3)7(4-5-13)10(8)12/h6H,4H2,1-3H3
InChIKeyCEQKJRDFFMKYPK-UHFFFAOYSA-N
XLogP2.43
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chloro-6-methoxy-3,5-dimethylphenyl)acetonitrile
CID 84780993
2-(6-bromo-2,3,4-trimethoxyphenyl)acetonitrile
CID 84813475
2-[3,5-bis(cyanomethyl)-2,4,6-trimethoxyphenyl]acetonitrile
CID 86065154
2-(4-chloro-3-methoxy-5-methylphenyl)acetonitrile
CID 84773818
2-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)acetonitrile
CID 117302279
2-(4-iodo-2,6-dimethoxyphenyl)acetonitrile
CID 119002608
2-(3-chloro-4-methoxy-2,5,6-trimethylphenyl)acetonitrile
CID 115110965
2-(2-chloro-3-fluoro-6-methoxyphenyl)acetonitrile
CID 130889587
2-(5-chloro-2-methoxy-3,6-dimethylphenyl)acetonitrile
CID 84781042
(2,6-dichloro-3,5-dimethoxyphenyl) thiocyanate
CID 126656983
1-(2-chloro-3-fluoro-5,6-dimethoxyphenyl)-N-methylmethanamine
CID 84697228
2-(5-chloro-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile
CID 84783001

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3,5,6-trimethoxyphenyl)acetonitrile?
The IUPAC name of 2-(2-chloro-3,5,6-trimethoxyphenyl)acetonitrile (CID 117356095) is 2-(2-chloro-3,5,6-trimethoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(2-chloro-3,5,6-trimethoxyphenyl)acetonitrile?
The canonical SMILES for 2-(2-chloro-3,5,6-trimethoxyphenyl)acetonitrile is COc1cc(OC)c(OC)c(CC#N)c1Cl.
What is the InChIKey of 2-(2-chloro-3,5,6-trimethoxyphenyl)acetonitrile?
The InChIKey is CEQKJRDFFMKYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-14-8-6-9(15-2)11(16-3)7(4-5-13)10(8)12/h6H,4H2,1-3H3.
What are the key properties of 2-(2-chloro-3,5,6-trimethoxyphenyl)acetonitrile?
2-(2-chloro-3,5,6-trimethoxyphenyl)acetonitrile has a molecular weight of 241.67 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3,5,6-trimethoxyphenyl)acetonitrile is sourced from PubChem (CID 117356095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).