2-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile

• ChemBase ID: 254832
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: N1(C(=O)CCC1)Cc1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1CN1CCCC1=O
• InChI: InChI=1S/C12H12N2O/c13-8-10-4-1-2-5-11(10)9-14-7-3-6-12(14)15/h1-2,4-5H,3,6-7,9H2
• InChIKey: CMNFBCHXBLLJOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile
• IUPAC Traditional name: 2-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile
• Synonyms: 2-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile

Database IDs

• MDL Number: MFCD09863395
• PubChem SID: 164310742
• PubChem CID: 28368108

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.224636
• LogD (pH = 7.4): 1.2246361
• Log P: 1.2246361
• Molar Refractivity: 57.4888 cm^3
• Polarizability: 21.839817 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.614

Product Information

• Purity: 95%