2-(5-oxopyrrolidin-2-yl)acetonitrile

• ChemBase ID: 280132
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: N1C(=O)CCC1CC#N
• Canonical SMILES: C(C#N)C1CCC(=O)N1
• InChI: InChI=1S/C6H8N2O/c7-4-3-5-1-2-6(9)8-5/h5H,1-3H2,(H,8,9)
• InChIKey: FECZAWYEEQYLTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-oxopyrrolidin-2-yl)acetonitrile
• IUPAC Traditional name: 2-(5-oxopyrrolidin-2-yl)acetonitrile
• Synonyms: (5-oxopyrrolidin-2-yl)acetonitrile

Database IDs

• MDL Number: MFCD09040736
• PubChem SID: 180665663
• PubChem CID: 12593793

CALCULATED PROPERTIES

• Acid pKa: 11.902265
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7468976
• LogD (pH = 7.4): -0.74690944
• Log P: -0.74689734
• Molar Refractivity: 31.6914 cm^3
• Polarizability: 12.14499 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.19

Product Information

• Purity: 95%