2-(4-methoxy-3,5-dimethylphenyl)acetonitrile

C11H13NO — CID 45091198

IUPAC2-(4-methoxy-3,5-dimethylphenyl)acetonitrile
SMILESCOc1c(C)cc(CC#N)cc1C
InChIInChI=1S/C11H13NO/c1-8-6-10(4-5-12)7-9(2)11(8)13-3/h6-7H,4H2,1-3H3
InChIKeyPXCJWMOHBMPEPY-UHFFFAOYSA-N
MW175.23 g/mol
LogP2.38
Rot. Bonds2

About 2-(4-methoxy-3,5-dimethylphenyl)acetonitrile

2-(4-methoxy-3,5-dimethylphenyl)acetonitrile (PubChem CID 45091198) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 2-(4-methoxy-3,5-dimethylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-methoxy-3,5-dimethylphenyl)acetonitrile
PubChem CID45091198
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name2-(4-methoxy-3,5-dimethylphenyl)acetonitrile
SMILESCOc1c(C)cc(CC#N)cc1C
InChIInChI=1S/C11H13NO/c1-8-6-10(4-5-12)7-9(2)11(8)13-3/h6-7H,4H2,1-3H3
InChIKeyPXCJWMOHBMPEPY-UHFFFAOYSA-N
XLogP2.38
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(4-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-(3-fluoro-4-methoxy-5-methylphenyl)acetonitrile
CID 84767810
2-(3,5-diiodo-4-methoxyphenyl)acetonitrile
CID 90143526
2-(4-chloro-3-methoxy-5-methylphenyl)acetonitrile
CID 84773818
2-[3-(cyanomethyl)-5-methoxyphenyl]acetonitrile
CID 19746279
2-(3-iodo-4,5-dimethoxyphenyl)acetonitrile
CID 15133320
2-(2-chloro-6-methoxy-3,5-dimethylphenyl)acetonitrile
CID 84780993
5-(cyanomethyl)-2,3-dimethoxybenzonitrile
CID 117290768
2-(3-bromo-4,5-dimethoxyphenyl)acetonitrile
CID 54857282
2-(5-fluoro-2-methoxy-3-methylphenyl)acetonitrile
CID 84767808
2-(5-chloro-2-methoxy-3,6-dimethylphenyl)acetonitrile
CID 84781042
2-(4-methoxy-3,5-dinitrophenyl)acetonitrile
CID 75487655
2-(3,4-dimethoxy-5-propylphenyl)acetonitrile
CID 19838260

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-3,5-dimethylphenyl)acetonitrile?
The IUPAC name of 2-(4-methoxy-3,5-dimethylphenyl)acetonitrile (CID 45091198) is 2-(4-methoxy-3,5-dimethylphenyl)acetonitrile.
What is the SMILES notation for 2-(4-methoxy-3,5-dimethylphenyl)acetonitrile?
The canonical SMILES for 2-(4-methoxy-3,5-dimethylphenyl)acetonitrile is COc1c(C)cc(CC#N)cc1C.
What is the InChIKey of 2-(4-methoxy-3,5-dimethylphenyl)acetonitrile?
The InChIKey is PXCJWMOHBMPEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-8-6-10(4-5-12)7-9(2)11(8)13-3/h6-7H,4H2,1-3H3.
What are the key properties of 2-(4-methoxy-3,5-dimethylphenyl)acetonitrile?
2-(4-methoxy-3,5-dimethylphenyl)acetonitrile has a molecular weight of 175.23 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-3,5-dimethylphenyl)acetonitrile is sourced from PubChem (CID 45091198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).