3-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile

• ChemBase ID: 274395
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: N1(C(=O)CCC1)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCCC1=O
• InChI: InChI=1S/C12H12N2O/c13-8-10-3-1-4-11(7-10)9-14-6-2-5-12(14)15/h1,3-4,7H,2,5-6,9H2
• InChIKey: DGWXVKOHAAHEIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile
• IUPAC Traditional name: 3-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile
• Synonyms: 3-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile

Database IDs

• MDL Number: MFCD09941041
• PubChem SID: 164330305
• PubChem CID: 24701923

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.2246361
• Log P: 1.2246361
• Molar Refractivity: 57.4888 cm^3
• Polarizability: 21.839489 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.224636

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.474

Product Information

• Purity: 95%