2-{4-[(2-oxopyrrolidin-1-yl)methyl]phenyl}benzonitrile

• ChemBase ID: 253805
• Molecular Formular: C18H16N2O
• Molecular Mass: 276.33244
• Monoisotopic Mass: 276.12626314
• SMILES: N1(C(=O)CCC1)Cc1ccc(c2c(C#N)cccc2)cc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(cc1)CN1CCCC1=O
• InChI: InChI=1S/C18H16N2O/c19-12-16-4-1-2-5-17(16)15-9-7-14(8-10-15)13-20-11-3-6-18(20)21/h1-2,4-5,7-10H,3,6,11,13H2
• InChIKey: CFZQSGWUWLNOLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2-oxopyrrolidin-1-yl)methyl]phenyl}benzonitrile
• IUPAC Traditional name: 2-{4-[(2-oxopyrrolidin-1-yl)methyl]phenyl}benzonitrile
• Synonyms: 4'-[(2-oxopyrrolidin-1-yl)methyl]-1,1'-biphenyl-2-carbonitrile

Database IDs

• MDL Number: MFCD09396711
• PubChem SID: 164309715
• PubChem CID: 17480852

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8718612
• LogD (pH = 7.4): 2.8718615
• Log P: 2.8718615
• Molar Refractivity: 82.625 cm^3
• Polarizability: 32.84222 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.362

Product Information

• Purity: 95%