2-{3-[(2-oxopyrrolidin-1-yl)methyl]phenyl}acetonitrile

• ChemBase ID: 275211
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: N1(C(=O)CCC1)Cc1cc(CC#N)ccc1
• Canonical SMILES: N#CCc1cccc(c1)CN1CCCC1=O
• InChI: InChI=1S/C13H14N2O/c14-7-6-11-3-1-4-12(9-11)10-15-8-2-5-13(15)16/h1,3-4,9H,2,5-6,8,10H2
• InChIKey: ZZZWCGKBIXWHNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(2-oxopyrrolidin-1-yl)methyl]phenyl}acetonitrile
• IUPAC Traditional name: 2-{3-[(2-oxopyrrolidin-1-yl)methyl]phenyl}acetonitrile
• Synonyms: 2-{3-[(2-oxopyrrolidin-1-yl)methyl]phenyl}acetonitrile

Database IDs

• MDL Number: MFCD18839131
• PubChem SID: 164331121
• PubChem CID: 54593581

CALCULATED PROPERTIES

• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.1758
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0642369
• LogD (pH = 7.4): 1.064237
• Log P: 1.064237
• Molar Refractivity: 62.0541 cm^3
• Polarizability: 23.530972 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.463

Product Information

• Purity: 95%