2,4,6-trinitrobenzamide

• ChemBase ID: 76589
• Molecular Formular: C7H4N4O7
• Molecular Mass: 256.12926
• Monoisotopic Mass: 256.00799849
• SMILES: [N+](=O)(c1c(c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])C(=O)N)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1C(=O)N)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C7H4N4O7/c8-7(12)6-4(10(15)16)1-3(9(13)14)2-5(6)11(17)18/h1-2H,(H2,8,12)
• InChIKey: ODEUNEYDKZLGSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trinitrobenzamide
• IUPAC Traditional name: 2,4,6-trinitrobenzamide
• Synonyms: 2,4,6-Trinitrobenzamide

Database IDs

• MDL Number: MFCD00434726
• PubChem SID: 162041493
• PubChem CID: 3487870

CALCULATED PROPERTIES

• Acid pKa: 7.9685864
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.64515
• LogD (pH = 7.4): 0.71930516
• Log P: 0.6438387
• Molar Refractivity: 57.1105 cm^3
• Polarizability: 19.34916 Å^3
• Polar Surface Area: 180.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant