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

• ChemBase ID: 116511
• Molecular Formular: C6H4N2O5
• Molecular Mass: 184.10636
• Monoisotopic Mass: 184.01202124
• SMILES: c1([N+](=O)[O-])cc(c[nH]c1=O)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cc(c[nH]c1=O)C(=O)O
• InChI: InChI=1S/C6H4N2O5/c9-5-4(8(12)13)1-3(2-7-5)6(10)11/h1-2H,(H,7,9)(H,10,11)
• InChIKey: VJMXJGVEVASJOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-6-oxo-1,6-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 5-nitro-6-oxo-1H-pyridine-3-carboxylic acid
• Synonyms: 5-nitro-6-oxo-1,6-dihydropyridine-3-carboxylic acid

Database IDs

• CAS Number: 6635-31-0
• MDL Number: MFCD07357263
• PubChem SID: 162102406
• PubChem CID: 243019

CALCULATED PROPERTIES

• Acid pKa: 2.7264335
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4914389
• LogD (pH = 7.4): -4.3068705
• Log P: -0.78709596
• Molar Refractivity: 40.3382 cm^3
• Polarizability: 14.541796 Å^3
• Polar Surface Area: 112.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.051

Product Information

• Purity: 95+%