3-(6-methylpyridine-3-carbonyl)pyrrolidin-2-one

• ChemBase ID: 174201
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: c1cc(ncc1C(=O)C1CCNC1=O)C
• Canonical SMILES: O=C1NCCC1C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C11H12N2O2/c1-7-2-3-8(6-13-7)10(14)9-4-5-12-11(9)15/h2-3,6,9H,4-5H2,1H3,(H,12,15)
• InChIKey: PIZKFUUXODAZGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methylpyridine-3-carbonyl)pyrrolidin-2-one
• IUPAC Traditional name: 3-(6-methylpyridine-3-carbonyl)pyrrolidin-2-one
• Synonyms: 3-[(6-Methyl-3-pyridinyl)carbonyl]-2-pyrrolidinone; 6-Methyl-3-pyridoyl-2-pyrrolidinone

Database IDs

• CAS Number: 1076198-57-6
• PubChem SID: 164230111
• PubChem CID: 45039888

CALCULATED PROPERTIES

• Acid pKa: 11.690665
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2183071
• LogD (pH = 7.4): -0.17756312
• Log P: -0.17699362
• Molar Refractivity: 54.8013 cm^3
• Polarizability: 20.954115 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Tan Solid