4-nitropyridine-3-carboxylic acid

• ChemBase ID: 812837
• Molecular Formular: C6H4N2O4
• Molecular Mass: 168.10696
• Monoisotopic Mass: 168.01710662
• SMILES: OC(=O)c1c(ccnc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccncc1C(=O)O
• InChI: InChI=1S/C6H4N2O4/c9-6(10)4-3-7-2-1-5(4)8(11)12/h1-3H,(H,9,10)
• InChIKey: HTXUFXWKAMQHDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitropyridine-3-carboxylic acid
• IUPAC Traditional name: 4-nitropyridine-3-carboxylic acid
• Synonyms: 4-NITRONICOTINIC ACID

Database IDs

• CAS Number: 100367-58-6

CALCULATED PROPERTIES

• Acid pKa: 3.8778458
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2740271
• LogD (pH = 7.4): -2.8718126
• Log P: 0.35314047
• Molar Refractivity: 37.4778 cm^3
• Polarizability: 13.858944 Å^3
• Polar Surface Area: 93.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%