4-chloro-3-nitro-N-(5-nitropyridin-2-yl)benzamide

• ChemBase ID: 84572
• Molecular Formular: C12H7ClN4O5
• Molecular Mass: 322.66078
• Monoisotopic Mass: 322.01049702
• SMILES: [N+](=O)(c1cc(ccc1Cl)C(=O)Nc1ccc(cn1)[N+](=O)[O-])[O-]
• Canonical SMILES: O=C(c1ccc(c(c1)[N+](=O)[O-])Cl)Nc1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C12H7ClN4O5/c13-9-3-1-7(5-10(9)17(21)22)12(18)15-11-4-2-8(6-14-11)16(19)20/h1-6H,(H,14,15,18)
• InChIKey: TYKFQKVGQJDDID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-nitro-N-(5-nitropyridin-2-yl)benzamide
• IUPAC Traditional name: 4-chloro-3-nitro-N-(5-nitropyridin-2-yl)benzamide
• Synonyms: N1-(5-nitro-2-pyridyl)-4-chloro-3-nitrobenzamide

Database IDs

• MDL Number: MFCD00277873
• PubChem SID: 162071688
• PubChem CID: 2782230

CALCULATED PROPERTIES

• Acid pKa: 9.142377
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9258347
• LogD (pH = 7.4): 2.9185307
• Log P: 2.9259288
• Molar Refractivity: 79.2023 cm^3
• Polarizability: 27.943155 Å^3
• Polar Surface Area: 133.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true