N-(4-nitrophenyl)benzamide

• ChemBase ID: 7939
• Molecular Formular: C13H10N2O3
• Molecular Mass: 242.2301
• Monoisotopic Mass: 242.06914219
• SMILES: c1cccc(c1)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C(c1ccccc1)Nc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H10N2O3/c16-13(10-4-2-1-3-5-10)14-11-6-8-12(9-7-11)15(17)18/h1-9H,(H,14,16)
• InChIKey: GMGQGZYFQSCZCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-nitrophenyl)benzamide
• IUPAC Traditional name: N-(4-nitrophenyl)benzamide
• Synonyms: 4'-Nitrobenzanilide

Database IDs

• CAS Number: 3393-96-2
• MDL Number: MFCD00024619
• PubChem SID: 160971246
• PubChem CID: 76930

CALCULATED PROPERTIES

• Acid pKa: 10.746451
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0051124
• LogD (pH = 7.4): 3.004929
• Log P: 3.0051148
• Molar Refractivity: 68.9162 cm^3
• Polarizability: 24.803345 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202-204°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false