3-(3-methylbutanoyl)benzonitrile

C12H13NO — CID 58853951

IUPAC3-(3-methylbutanoyl)benzonitrile
SMILESCC(C)CC(=O)c1cccc(C#N)c1
InChIInChI=1S/C12H13NO/c1-9(2)6-12(14)11-5-3-4-10(7-11)8-13/h3-5,7,9H,6H2,1-2H3
InChIKeyCNLFKEVJLHLCBS-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.79
Rot. Bonds3

About 3-(3-methylbutanoyl)benzonitrile

3-(3-methylbutanoyl)benzonitrile (PubChem CID 58853951) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-(3-methylbutanoyl)benzonitrile.

Molecular Properties

Compound Name3-(3-methylbutanoyl)benzonitrile
PubChem CID58853951
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name3-(3-methylbutanoyl)benzonitrile
SMILESCC(C)CC(=O)c1cccc(C#N)c1
InChIInChI=1S/C12H13NO/c1-9(2)6-12(14)11-5-3-4-10(7-11)8-13/h3-5,7,9H,6H2,1-2H3
InChIKeyCNLFKEVJLHLCBS-UHFFFAOYSA-N
XLogP2.79
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(3-methylbutanoyl)benzonitrile 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

3-(3-aminopentanoyl)benzonitrile
CID 81463391
3-(2-cyanoacetyl)benzonitrile
CID 23423882
3-(4-oxopentanoyl)benzonitrile
CID 43608274
3-(3-aminopropanoyl)benzonitrile
CID 117277123
3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzonitrile
CID 110817697
3-(3-oxopentanoyl)benzonitrile
CID 63990730
3-(4-cyanobutanoyl)benzonitrile
CID 24723832
3-(3-bromopropanoyl)benzonitrile
CID 91338411
methyl 4-(3-cyanophenyl)-2,4-dioxobutanoate
CID 63990922
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
[(2R)-1-methoxypropan-2-yl] 3-cyanobenzoate
CID 95931923
3-[3-(2,6-dimethylphenyl)propanoyl]benzonitrile
CID 24726384

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutanoyl)benzonitrile?
The IUPAC name of 3-(3-methylbutanoyl)benzonitrile (CID 58853951) is 3-(3-methylbutanoyl)benzonitrile.
What is the SMILES notation for 3-(3-methylbutanoyl)benzonitrile?
The canonical SMILES for 3-(3-methylbutanoyl)benzonitrile is CC(C)CC(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-(3-methylbutanoyl)benzonitrile?
The InChIKey is CNLFKEVJLHLCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-9(2)6-12(14)11-5-3-4-10(7-11)8-13/h3-5,7,9H,6H2,1-2H3.
What are the key properties of 3-(3-methylbutanoyl)benzonitrile?
3-(3-methylbutanoyl)benzonitrile has a molecular weight of 187.24 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutanoyl)benzonitrile is sourced from PubChem (CID 58853951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).