2-oxo-2-(pyridin-3-yl)acetamide

• ChemBase ID: 796206
• Molecular Formular: C7H6N2O2
• Molecular Mass: 150.13474
• Monoisotopic Mass: 150.04292744
• SMILES: C(=O)(C(=O)c1cnccc1)N
• Canonical SMILES: NC(=O)C(=O)c1cccnc1
• InChI: InChI=1S/C7H6N2O2/c8-7(11)6(10)5-2-1-3-9-4-5/h1-4H,(H2,8,11)
• InChIKey: ZMZOBOADVZPDEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-(pyridin-3-yl)acetamide
• IUPAC Traditional name: 2-oxo-2-(pyridin-3-yl)acetamide
• Synonyms: (3-Pyridyl)glyoxylic acid amide 2-oxo-2-(pyridin-3-yl)acetamide

Database IDs

• CAS Number: 122125-45-5

CALCULATED PROPERTIES

• Acid pKa: 12.98537
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5375521
• LogD (pH = 7.4): -0.53416985
• Log P: -0.53412753
• Molar Refractivity: 37.921 cm^3
• Polarizability: 14.414501 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%