1-(2H3)methyl-3-(pyridine-3-carbonyl)pyrrolidin-2-one

• ChemBase ID: 174033
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: c1cncc(c1)C(=O)C1C(=O)N(CC1)C
• Canonical SMILES: O=C1N(C)CCC1C(=O)c1cccnc1
• InChI: InChI=1S/C11H12N2O2/c1-13-6-4-9(11(13)15)10(14)8-3-2-5-12-7-8/h2-3,5,7,9H,4,6H2,1H3
• InChIKey: SCVLPUZALILIEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^2H₃)methyl-3-(pyridine-3-carbonyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(^2H₃)methyl-3-(pyridine-3-carbonyl)pyrrolidin-2-one
• Synonyms: (+/-)-1-Methyl-3-(3-pyridinylcarbonyl)-2-pyrrolidinone-d3; (R,S)-1-Methyl-3-nicotinoylpyrrolidone-d3

Database IDs

• CAS Number: 86270-95-3
• PubChem SID: 164229943
• PubChem CID: 71750483

CALCULATED PROPERTIES

• Acid pKa: 12.096094
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.09170355
• LogD (pH = 7.4): -0.08478562
• Log P: -0.08468773
• Molar Refractivity: 55.1065 cm^3
• Polarizability: 21.028479 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Methanol
• Apperance: Yellow Oil