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

• ChemBase ID: 116513
• Molecular Formular: C7H6N2O5
• Molecular Mass: 198.13294
• Monoisotopic Mass: 198.0276713
• SMILES: c1(c(=O)n(cc(c1)C(=O)O)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(cn(c1=O)C)C(=O)O
• InChI: InChI=1S/C7H6N2O5/c1-8-3-4(7(11)12)2-5(6(8)10)9(13)14/h2-3H,1H3,(H,11,12)
• InChIKey: BBJSGJKJMAIEAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-nitro-6-oxo-1,6-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-methyl-5-nitro-6-oxopyridine-3-carboxylic acid
• Synonyms: 1-Methyl-5-nitro-6-oxo-1,6-dihydropyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD11986788
• PubChem SID: 162102172
• PubChem CID: 33678611

CALCULATED PROPERTIES

• Acid pKa: 2.8798733
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1341245
• LogD (pH = 7.4): -4.0506506
• Log P: -0.56341994
• Molar Refractivity: 45.2349 cm^3
• Polarizability: 16.332802 Å^3
• Polar Surface Area: 103.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.083

Product Information

• Purity: 95+%