3-[(2H4)pyridine-3-carbonyl]pyrrolidin-2-one

• ChemBase ID: 175141
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: c1cncc(c1)C(=O)C1C(=O)NCC1
• Canonical SMILES: O=C1NCCC1C(=O)c1cccnc1
• InChI: InChI=1S/C10H10N2O2/c13-9(7-2-1-4-11-6-7)8-3-5-12-10(8)14/h1-2,4,6,8H,3,5H2,(H,12,14)
• InChIKey: PFGRGKSTHPJNLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(^2H₄)pyridine-3-carbonyl]pyrrolidin-2-one
• IUPAC Traditional name: 3-[(^2H₄)pyridine-3-carbonyl]pyrrolidin-2-one
• Synonyms: (3-Pyridinyl-2,4,5,6-d4)-3-(2-pyrrolidinonyl)ketone; 3-(Nicotinoyl-2,4,5,6-d4)-2-pyrrolidinone

Database IDs

• CAS Number: 764661-25-8
• PubChem SID: 164231051
• PubChem CID: 12147168

CALCULATED PROPERTIES

• Acid pKa: 11.587658
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.31538042
• LogD (pH = 7.4): -0.30848098
• Log P: -0.3083638
• Molar Refractivity: 50.2098 cm^3
• Polarizability: 19.220045 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: Yellow Oil,