5-nitro-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 253929
• Molecular Formular: C6H5N3O4
• Molecular Mass: 183.1216
• Monoisotopic Mass: 183.02800566
• SMILES: c1(cc([N+](=O)[O-])c[nH]c1=O)C(=O)N
• Canonical SMILES: [O-][N+](=O)c1c[nH]c(=O)c(c1)C(=O)N
• InChI: InChI=1S/C6H5N3O4/c7-5(10)4-1-3(9(12)13)2-8-6(4)11/h1-2H,(H2,7,10)(H,8,11)
• InChIKey: GJHSBBQYGJSYLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-nitro-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 5-nitro-2-oxo-1,2-dihydropyridine-3-carboxamide

Database IDs

• MDL Number: MFCD09396670
• PubChem SID: 164309839
• PubChem CID: 25323802

CALCULATED PROPERTIES

• Polarizability: 15.152208 Å^3
• Polar Surface Area: 118.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 7.925069
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5954819
• LogD (pH = 7.4): -1.6929404
• Log P: -1.5940386
• Molar Refractivity: 42.1604 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.605

Product Information

• Purity: 95%