3-(2-methylpyridine-3-carbonyl)pyrrolidin-2-one

• ChemBase ID: 174207
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: c1ccnc(c1C(=O)C1CCNC1=O)C
• Canonical SMILES: Cc1ncccc1C(=O)C1CCNC1=O
• InChI: InChI=1S/C11H12N2O2/c1-7-8(3-2-5-12-7)10(14)9-4-6-13-11(9)15/h2-3,5,9H,4,6H2,1H3,(H,13,15)
• InChIKey: WWGMHRWUCMKRJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpyridine-3-carbonyl)pyrrolidin-2-one
• IUPAC Traditional name: 3-(2-methylpyridine-3-carbonyl)pyrrolidin-2-one
• Synonyms: 3-[(2-Methyl-3-pyridinyl)carbonyl]-2-pyrrolidinone; 2-Methyl-3-pyridoyl-2-pyrrolidinone

Database IDs

• CAS Number: 1076198-58-7
• PubChem SID: 164230117
• PubChem CID: 45039891

CALCULATED PROPERTIES

• Acid pKa: 11.769853
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23683234
• LogD (pH = 7.4): -0.17782347
• Log P: -0.17699362
• Molar Refractivity: 54.8013 cm^3
• Polarizability: 20.954758 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Tan Solid