2-nitropyridine-3-carboxylic acid

• ChemBase ID: 294318
• Molecular Formular: C6H4N2O4
• Molecular Mass: 168.10696
• Monoisotopic Mass: 168.01710662
• SMILES: O=C(O)c1c([N+](=O)[O-])nccc1
• Canonical SMILES: [O-][N+](=O)c1ncccc1C(=O)O
• InChI: InChI=1S/C6H4N2O4/c9-6(10)4-2-1-3-7-5(4)8(11)12/h1-3H,(H,9,10)
• InChIKey: RIMQELJEDBHDQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitropyridine-3-carboxylic acid
• IUPAC Traditional name: 2-nitropyridine-3-carboxylic acid
• Synonyms: 2-Nitronicotinic acid

Database IDs

• CAS Number: 33225-72-8
• MDL Number: MFCD04114130
• PubChem SID: 180679849
• PubChem CID: 298627

CALCULATED PROPERTIES

• Acid pKa: 3.8764806
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6807745
• LogD (pH = 7.4): -2.2779853
• Log P: 0.94759804
• Molar Refractivity: 37.7913 cm^3
• Polarizability: 13.86681 Å^3
• Polar Surface Area: 93.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%