2-oxo-1-phenylpyrrolidine-3-carbonitrile

• ChemBase ID: 43953
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: c1ccccc1N1C(=O)C(CC1)C#N
• Canonical SMILES: N#CC1CCN(C1=O)c1ccccc1
• InChI: InChI=1S/C11H10N2O/c12-8-9-6-7-13(11(9)14)10-4-2-1-3-5-10/h1-5,9H,6-7H2
• InChIKey: FOIBIWQFUUPGIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1-phenylpyrrolidine-3-carbonitrile
• IUPAC Traditional name: 2-oxo-1-phenylpyrrolidine-3-carbonitrile
• Synonyms: 2-Oxo-1-phenyl-3-pyrrolidinecarbonitrile; 2-Oxo-1-phenylpyrrolidine-3-carbonitrile

Database IDs

• CAS Number: 930298-96-7
• MDL Number: MFCD09817455
• PubChem SID: 162048716
• PubChem CID: 16108685

CALCULATED PROPERTIES

• Acid pKa: 8.830857
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0944526
• LogD (pH = 7.4): 1.0790286
• Log P: 1.094653
• Molar Refractivity: 52.2032 cm^3
• Polarizability: 19.844763 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-122°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%