2-(4-chloro-3-methoxy-5-methylphenyl)acetonitrile

C10H10ClNO — CID 84773818

IUPAC2-(4-chloro-3-methoxy-5-methylphenyl)acetonitrile
SMILESCOc1cc(CC#N)cc(C)c1Cl
InChIInChI=1S/C10H10ClNO/c1-7-5-8(3-4-12)6-9(13-2)10(7)11/h5-6H,3H2,1-2H3
InChIKeyAJTSGFXARVEWCJ-UHFFFAOYSA-N
MW195.65 g/mol
LogP2.72
Rot. Bonds2

About 2-(4-chloro-3-methoxy-5-methylphenyl)acetonitrile

2-(4-chloro-3-methoxy-5-methylphenyl)acetonitrile (PubChem CID 84773818) has the molecular formula C10H10ClNO and a molecular weight of 195.65 g/mol. Its IUPAC name is 2-(4-chloro-3-methoxy-5-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-chloro-3-methoxy-5-methylphenyl)acetonitrile
PubChem CID84773818
Molecular FormulaC10H10ClNO
Molecular Weight195.65 g/mol
Exact Mass195.05
IUPAC Name2-(4-chloro-3-methoxy-5-methylphenyl)acetonitrile
SMILESCOc1cc(CC#N)cc(C)c1Cl
InChIInChI=1S/C10H10ClNO/c1-7-5-8(3-4-12)6-9(13-2)10(7)11/h5-6H,3H2,1-2H3
InChIKeyAJTSGFXARVEWCJ-UHFFFAOYSA-N
XLogP2.72
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.65
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-methoxy-3,5-dimethylphenyl)acetonitrile
CID 45091198
2-(4-chloro-3-hydroxy-5-methylphenyl)acetonitrile
CID 84768635
2-(2-chloro-3,5,6-trimethoxyphenyl)acetonitrile
CID 117356095
2-(2-chloro-6-methoxy-3,5-dimethylphenyl)acetonitrile
CID 84780993
2-(3-iodo-4,5-dimethoxyphenyl)acetonitrile
CID 15133320
2-(4-isocyano-3,5-dimethoxyphenyl)acetonitrile
CID 177120940
2-(3-bromo-4,5-dimethoxyphenyl)acetonitrile
CID 54857282
5-(cyanomethyl)-2,3-dimethoxybenzonitrile
CID 117290768
2-(3-chloro-4-cyclopropyloxy-5-methoxyphenyl)acetonitrile
CID 84798852
2-(2-chloro-5-methoxy-4-methylphenyl)acetonitrile
CID 84773814
2-(3-fluoro-4-methoxy-5-methylphenyl)acetonitrile
CID 84767810
2-[3-(cyanomethyl)-5-methoxyphenyl]acetonitrile
CID 19746279

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methoxy-5-methylphenyl)acetonitrile?
The IUPAC name of 2-(4-chloro-3-methoxy-5-methylphenyl)acetonitrile (CID 84773818) is 2-(4-chloro-3-methoxy-5-methylphenyl)acetonitrile.
What is the SMILES notation for 2-(4-chloro-3-methoxy-5-methylphenyl)acetonitrile?
The canonical SMILES for 2-(4-chloro-3-methoxy-5-methylphenyl)acetonitrile is COc1cc(CC#N)cc(C)c1Cl.
What is the InChIKey of 2-(4-chloro-3-methoxy-5-methylphenyl)acetonitrile?
The InChIKey is AJTSGFXARVEWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO/c1-7-5-8(3-4-12)6-9(13-2)10(7)11/h5-6H,3H2,1-2H3.
What are the key properties of 2-(4-chloro-3-methoxy-5-methylphenyl)acetonitrile?
2-(4-chloro-3-methoxy-5-methylphenyl)acetonitrile has a molecular weight of 195.65 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methoxy-5-methylphenyl)acetonitrile is sourced from PubChem (CID 84773818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).