5-oxo-1-phenylpyrrolidine-3-carbonitrile

• ChemBase ID: 277360
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: N1(C(=O)CC(C#N)C1)c1ccccc1
• Canonical SMILES: N#CC1CN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C11H10N2O/c12-7-9-6-11(14)13(8-9)10-4-2-1-3-5-10/h1-5,9H,6,8H2
• InChIKey: QSGXTFWAGZOORA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-phenylpyrrolidine-3-carbonitrile
• IUPAC Traditional name: 5-oxo-1-phenylpyrrolidine-3-carbonitrile
• Synonyms: 5-oxo-1-phenylpyrrolidine-3-carbonitrile

Database IDs

• MDL Number: MFCD10004117
• PubChem SID: 164333270
• PubChem CID: 24275620

CALCULATED PROPERTIES

• Acid pKa: 17.679136
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.73862606
• LogD (pH = 7.4): 0.73862606
• Log P: 0.73862606
• Molar Refractivity: 51.9974 cm^3
• Polarizability: 19.844849 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 1.613

Product Information

• Purity: 95%