1-methyl-5-oxopyrrolidine-3-carbonitrile

• ChemBase ID: 116997
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: N1(C(=O)CC(C#N)C1)C
• Canonical SMILES: N#CC1CC(=O)N(C1)C
• InChI: InChI=1S/C6H8N2O/c1-8-4-5(3-7)2-6(8)9/h5H,2,4H2,1H3
• InChIKey: BJKKPDLNTVOVON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-oxopyrrolidine-3-carbonitrile
• IUPAC Traditional name: 1-methyl-5-oxopyrrolidine-3-carbonitrile
• Synonyms: 1-methyl-5-oxopyrrolidine-3-carbonitrile

Database IDs

• CAS Number: 172261-37-9
• MDL Number: MFCD18819188
• PubChem SID: 162102371
• PubChem CID: 18941128

CALCULATED PROPERTIES

• Log P: -0.9193324
• Molar Refractivity: 32.2198 cm^3
• Polarizability: 12.14499 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.91933244
• LogD (pH = 7.4): -0.9193324

PROPERTIES

Physical Property

• Partition Coefficient: -1.217
• Hydrophobicity(logP): -0.214

Product Information

• Purity: 95%