(2R)-2-benzyl-3-oxopropanenitrile

C10H9NO — CID 93477554

IUPAC(2R)-2-benzyl-3-oxopropanenitrile
SMILESN#C[C@H](C=O)Cc1ccccc1
InChIInChI=1S/C10H9NO/c11-7-10(8-12)6-9-4-2-1-3-5-9/h1-5,8,10H,6H2/t10-/m1/s1
InChIKeyMVRKNCSFLGJDNN-SNVBAGLBSA-N
MW159.19 g/mol
LogP1.57
Rot. Bonds3

About (2R)-2-benzyl-3-oxopropanenitrile

(2R)-2-benzyl-3-oxopropanenitrile (PubChem CID 93477554) has the molecular formula C10H9NO and a molecular weight of 159.19 g/mol. Its IUPAC name is (2R)-2-benzyl-3-oxopropanenitrile.

Molecular Properties

Compound Name(2R)-2-benzyl-3-oxopropanenitrile
PubChem CID93477554
Molecular FormulaC10H9NO
Molecular Weight159.19 g/mol
Exact Mass159.07
IUPAC Name(2R)-2-benzyl-3-oxopropanenitrile
SMILESN#C[C@H](C=O)Cc1ccccc1
InChIInChI=1S/C10H9NO/c11-7-10(8-12)6-9-4-2-1-3-5-9/h1-5,8,10H,6H2/t10-/m1/s1
InChIKeyMVRKNCSFLGJDNN-SNVBAGLBSA-N
XLogP1.57
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (2R)-2-benzyl-3-oxopropanenitrile 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

(2R)-2-iodo-3-phenylpropanal
CID 53487128
2-bromo-3-phenylpropanal;ethane
CID 90858202
2-(2-phenylethyl)but-3-enenitrile
CID 172991765
2-benzyl-3-oxobutanenitrile;hydrate
CID 22323303
(2S)-2-cyano-3-phenylpropanoate
CID 6928308
(3S)-2,3-dihydroxy-4-phenylbutanenitrile
CID 130918257
(2S)-2-benzyl-3-methylbutanal
CID 12021275
(2S)-2-benzyl-3,3-dimethylbutanal
CID 12021277
(2S)-2-benzyl-4-phenylbutanal
CID 58416977
(2S,3R)-2-benzyl-3-hydroxybutanedial
CID 102204150
2-(dimethylamino)-3-phenylpropanal
CID 19361863
(2S)-2-(methylamino)-3-phenylpropanal
CID 22820878

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-3-oxopropanenitrile?
The IUPAC name of (2R)-2-benzyl-3-oxopropanenitrile (CID 93477554) is (2R)-2-benzyl-3-oxopropanenitrile.
What is the SMILES notation for (2R)-2-benzyl-3-oxopropanenitrile?
The canonical SMILES for (2R)-2-benzyl-3-oxopropanenitrile is N#C[C@H](C=O)Cc1ccccc1.
What is the InChIKey of (2R)-2-benzyl-3-oxopropanenitrile?
The InChIKey is MVRKNCSFLGJDNN-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H9NO/c11-7-10(8-12)6-9-4-2-1-3-5-9/h1-5,8,10H,6H2/t10-/m1/s1.
What are the key properties of (2R)-2-benzyl-3-oxopropanenitrile?
(2R)-2-benzyl-3-oxopropanenitrile has a molecular weight of 159.19 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-3-oxopropanenitrile is sourced from PubChem (CID 93477554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).