2-methyl-5-oxopyrrolidine-2-carbonitrile

• ChemBase ID: 308729
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: N1C(=O)CCC1(C#N)C
• Canonical SMILES: CC1(CCC(=O)N1)C#N
• InChI: InChI=1S/C6H8N2O/c1-6(4-7)3-2-5(9)8-6/h2-3H2,1H3,(H,8,9)
• InChIKey: BXKKJJWDNAORNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-oxopyrrolidine-2-carbonitrile
• IUPAC Traditional name: 2-methyl-5-oxopyrrolidine-2-carbonitrile
• Synonyms: 2-methyl-5-oxo-2-pyrrolidinecarbonitrile

Database IDs

• CAS Number: 86240-21-3
• MDL Number: MFCD12198475

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4210931
• LogD (pH = 7.4): -0.96934307
• Log P: -0.39895496
• Molar Refractivity: 31.7804 cm^3
• Polarizability: 12.14499 Å^3
• Polar Surface Area: 52.89 Å^2