2-methyl-3-oxo-4-phenylbutanenitrile

C11H11NO — CID 15914422

IUPAC2-methyl-3-oxo-4-phenylbutanenitrile
SMILESCC(C#N)C(=O)Cc1ccccc1
InChIInChI=1S/C11H11NO/c1-9(8-12)11(13)7-10-5-3-2-4-6-10/h2-6,9H,7H2,1H3
InChIKeyWMIWUOOVGMQQJM-UHFFFAOYSA-N
MW173.21 g/mol
LogP1.96
Rot. Bonds3

About 2-methyl-3-oxo-4-phenylbutanenitrile

2-methyl-3-oxo-4-phenylbutanenitrile (PubChem CID 15914422) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is 2-methyl-3-oxo-4-phenylbutanenitrile.

Molecular Properties

Compound Name2-methyl-3-oxo-4-phenylbutanenitrile
PubChem CID15914422
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Name2-methyl-3-oxo-4-phenylbutanenitrile
SMILESCC(C#N)C(=O)Cc1ccccc1
InChIInChI=1S/C11H11NO/c1-9(8-12)11(13)7-10-5-3-2-4-6-10/h2-6,9H,7H2,1H3
InChIKeyWMIWUOOVGMQQJM-UHFFFAOYSA-N
XLogP1.96
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

Analyze 2-methyl-3-oxo-4-phenylbutanenitrile 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

N-(1-cyanoethyl)-2-phenylacetamide
CID 61120840
2-nitro-3-oxo-4-phenylbutanenitrile
CID 170923353
methyl 2-cyano-3-oxo-4-phenylbutanoate
CID 14787262
3-(methylamino)-1-phenylbutan-2-one
CID 116564854
2-(2-methoxyphenyl)-3-oxo-4-phenylbutanenitrile
CID 174608687
3-methyl-4-methylimino-1-phenylbutan-2-one
CID 91342437
2-methyl-5-(2-methylphenyl)-3-oxopentanenitrile
CID 62366054
(3-oxo-4-phenylbutan-2-yl)carbamic acid
CID 67239937
2-cyano-N-(1-hydroxy-3-phenylpropan-2-yl)propanamide
CID 55168822
ethane;2-methyl-3-oxo-3-phenylpropanenitrile
CID 90994188
N-(1-cyanopropan-2-yl)-2-phenylacetamide
CID 55211217
2-hydroxy-3-oxo-4-phenylbutanoic acid
CID 151330520

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-4-phenylbutanenitrile?
The IUPAC name of 2-methyl-3-oxo-4-phenylbutanenitrile (CID 15914422) is 2-methyl-3-oxo-4-phenylbutanenitrile.
What is the SMILES notation for 2-methyl-3-oxo-4-phenylbutanenitrile?
The canonical SMILES for 2-methyl-3-oxo-4-phenylbutanenitrile is CC(C#N)C(=O)Cc1ccccc1.
What is the InChIKey of 2-methyl-3-oxo-4-phenylbutanenitrile?
The InChIKey is WMIWUOOVGMQQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c1-9(8-12)11(13)7-10-5-3-2-4-6-10/h2-6,9H,7H2,1H3.
What are the key properties of 2-methyl-3-oxo-4-phenylbutanenitrile?
2-methyl-3-oxo-4-phenylbutanenitrile has a molecular weight of 173.21 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-4-phenylbutanenitrile is sourced from PubChem (CID 15914422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).