N-(3-nitro-6-oxo-1,6-dihydropyridin-2-yl)acetamide

• ChemBase ID: 253137
• Molecular Formular: C7H7N3O4
• Molecular Mass: 197.14818
• Monoisotopic Mass: 197.04365572
• SMILES: c1(c([N+](=O)[O-])ccc(=O)[nH]1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1[nH]c(=O)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H7N3O4/c1-4(11)8-7-5(10(13)14)2-3-6(12)9-7/h2-3H,1H3,(H2,8,9,11,12)
• InChIKey: PKRPEMDJIZOMSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-nitro-6-oxo-1,6-dihydropyridin-2-yl)acetamide
• IUPAC Traditional name: N-(3-nitro-6-oxo-1H-pyridin-2-yl)acetamide
• Synonyms: N-(3-nitro-6-oxo-1,6-dihydropyridin-2-yl)acetamide

Database IDs

• MDL Number: MFCD08691375
• PubChem SID: 164309047
• PubChem CID: 16227639

CALCULATED PROPERTIES

• Acid pKa: 7.6916747
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0591577
• LogD (pH = 7.4): -1.211331
• Log P: -1.0566918
• Molar Refractivity: 56.6437 cm^3
• Polarizability: 16.953226 Å^3
• Polar Surface Area: 104.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): -0.831

Product Information

• Purity: 95%