(2S)-2-methyl-4-oxo-4-phenylbutanenitrile

C11H11NO — CID 92981541

IUPAC(2S)-2-methyl-4-oxo-4-phenylbutanenitrile
SMILESC[C@H](C#N)CC(=O)c1ccccc1
InChIInChI=1S/C11H11NO/c1-9(8-12)7-11(13)10-5-3-2-4-6-10/h2-6,9H,7H2,1H3/t9-/m0/s1
InChIKeyWVAUYTNUCMNFOI-VIFPVBQESA-N
MW173.22 g/mol
LogP2.42
Rot. Bonds3

About (2S)-2-methyl-4-oxo-4-phenylbutanenitrile

(2S)-2-methyl-4-oxo-4-phenylbutanenitrile (PubChem CID 92981541) has the molecular formula C11H11NO and a molecular weight of 173.22 g/mol. Its IUPAC name is (2S)-2-methyl-4-oxo-4-phenylbutanenitrile.

Molecular Properties

Compound Name(2S)-2-methyl-4-oxo-4-phenylbutanenitrile
PubChem CID92981541
Molecular FormulaC11H11NO
Molecular Weight173.22 g/mol
Exact Mass173.08
IUPAC Name(2S)-2-methyl-4-oxo-4-phenylbutanenitrile
SMILESC[C@H](C#N)CC(=O)c1ccccc1
InChIInChI=1S/C11H11NO/c1-9(8-12)7-11(13)10-5-3-2-4-6-10/h2-6,9H,7H2,1H3/t9-/m0/s1
InChIKeyWVAUYTNUCMNFOI-VIFPVBQESA-N
XLogP2.42
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.22
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S)-2-methyl-4-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

2-methyl-4-naphthalen-2-yl-4-oxobutanenitrile
CID 53372806
(3R)-3-hydroxy-1-phenylbutan-1-one
CID 5324981
2-phenacylhexanenitrile
CID 162717827
3,4-dimethyl-1-phenylpentan-1-one
CID 24976524
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136
2,6-dimethylheptan-4-one;3-methyl-1-phenylbutan-1-one
CID 174883238
5-(3-cyanobutanoyl)-2-fluorobenzonitrile
CID 107936487
(Z,4R,5R)-4-methyl-7-oxo-5,7-diphenylhept-2-enenitrile
CID 101229631
(Z,4S,5S)-4-methyl-7-oxo-5,7-diphenylhept-2-enenitrile
CID 101229632
CID 88763605
CID 88763605
2-[1-(2-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedinitrile
CID 5087729
4-chloro-3-hydroxy-1-phenylpentan-1-one
CID 15327489

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-oxo-4-phenylbutanenitrile?
The IUPAC name of (2S)-2-methyl-4-oxo-4-phenylbutanenitrile (CID 92981541) is (2S)-2-methyl-4-oxo-4-phenylbutanenitrile.
What is the SMILES notation for (2S)-2-methyl-4-oxo-4-phenylbutanenitrile?
The canonical SMILES for (2S)-2-methyl-4-oxo-4-phenylbutanenitrile is C[C@H](C#N)CC(=O)c1ccccc1.
What is the InChIKey of (2S)-2-methyl-4-oxo-4-phenylbutanenitrile?
The InChIKey is WVAUYTNUCMNFOI-VIFPVBQESA-N. The full InChI is InChI=1S/C11H11NO/c1-9(8-12)7-11(13)10-5-3-2-4-6-10/h2-6,9H,7H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-2-methyl-4-oxo-4-phenylbutanenitrile?
(2S)-2-methyl-4-oxo-4-phenylbutanenitrile has a molecular weight of 173.22 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-oxo-4-phenylbutanenitrile is sourced from PubChem (CID 92981541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).