methyl 5-nitro-6-oxo-1,6-dihydropyridine-3-carboxylate

• ChemBase ID: 257383
• Molecular Formular: C7H6N2O5
• Molecular Mass: 198.13294
• Monoisotopic Mass: 198.0276713
• SMILES: c1([N+](=O)[O-])cc(c[nH]c1=O)C(=O)OC
• Canonical SMILES: COC(=O)c1c[nH]c(=O)c(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H6N2O5/c1-14-7(11)4-2-5(9(12)13)6(10)8-3-4/h2-3H,1H3,(H,8,10)
• InChIKey: ILGFGEIQCLRIBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 222970-61-8
• MDL Number: MFCD07357382
• PubChem SID: 164313293
• PubChem CID: 15906357

CALCULATED PROPERTIES

• Acid pKa: 8.093006
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4088494
• LogD (pH = 7.4): -0.47812152
• Log P: -0.4078686
• Molar Refractivity: 45.1073 cm^3
• Polarizability: 16.55766 Å^3
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): -0.315

Product Information

• Purity: 95%