5-nitropyridine-2-carboxamide

• ChemBase ID: 290779
• Molecular Formular: C6H5N3O3
• Molecular Mass: 167.1222
• Monoisotopic Mass: 167.03309104
• SMILES: O=C(N)c1ncc([N+](=O)[O-])cc1
• Canonical SMILES: NC(=O)c1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C6H5N3O3/c7-6(10)5-2-1-4(3-8-5)9(11)12/h1-3H,(H2,7,10)
• InChIKey: JGLGOTZFQGEALJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitropyridine-2-carboxamide
• IUPAC Traditional name: 5-nitropyridine-2-carboxamide
• Synonyms: 5-Nitropicolinamide

Database IDs

• CAS Number: 59290-34-5
• PubChem SID: 180676310
• PubChem CID: 521872

CALCULATED PROPERTIES

• Acid pKa: 13.026363
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.06795179
• LogD (pH = 7.4): -0.06795088
• Log P: -0.0679518
• Molar Refractivity: 38.928 cm^3
• Polarizability: 14.312215 Å^3
• Polar Surface Area: 99.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%