6-methyl-5-nitro-2-oxo-1,2-dihydropyridine-3-carboxylic acid

• ChemBase ID: 77792
• Molecular Formular: C7H6N2O5
• Molecular Mass: 198.13294
• Monoisotopic Mass: 198.0276713
• SMILES: [nH]1c(=O)c(cc(c1C)[N+](=O)[O-])C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cc(C(=O)O)c(=O)[nH]c1C
• InChI: InChI=1S/C7H6N2O5/c1-3-5(9(13)14)2-4(7(11)12)6(10)8-3/h2H,1H3,(H,8,10)(H,11,12)
• InChIKey: NUVZYXLETRLZFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-nitro-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 6-methyl-5-nitro-2-oxo-1H-pyridine-3-carboxylic acid
• Synonyms: 1,2-Dihydro-6-methyl-5-nitro-2-oxopyridine-3-carboxylic acid; 1,2-Dihydro-6-methyl-5-nitro-2-oxonicotinic acid

Database IDs

• CAS Number: 89795-73-3
• PubChem SID: 162042657
• PubChem CID: 26370363

CALCULATED PROPERTIES

• Acid pKa: 3.2985115
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7694643
• LogD (pH = 7.4): -4.0262256
• Log P: -0.5850233
• Molar Refractivity: 46.1573 cm^3
• Polarizability: 16.332802 Å^3
• Polar Surface Area: 112.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant