2-chloro-5-nitropyridine-3-carboxamide

• ChemBase ID: 255688
• Molecular Formular: C6H4ClN3O3
• Molecular Mass: 201.56726
• Monoisotopic Mass: 200.99411868
• SMILES: [N+](=O)(c1cc(c(nc1)Cl)C(=O)N)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc(c(c1)C(=O)N)Cl
• InChI: InChI=1S/C6H4ClN3O3/c7-5-4(6(8)11)1-3(2-9-5)10(12)13/h1-2H,(H2,8,11)
• InChIKey: ISGBAOSZUCMBKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-nitropyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-5-nitropyridine-3-carboxamide
• Synonyms: 2-chloro-5-nitronicotinamide

Database IDs

• MDL Number: MFCD01860226
• PubChem SID: 164311598
• PubChem CID: 151622

CALCULATED PROPERTIES

• Acid pKa: 11.304601
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37042034
• LogD (pH = 7.4): 0.370468
• Log P: 0.37041974
• Molar Refractivity: 46.1703 cm^3
• Polarizability: 16.368488 Å^3
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): -0.439

Product Information

• Purity: 95%