N-(3-acetylphenyl)-4-methyl-3-nitrobenzamide

• ChemBase ID: 311041
• Molecular Formular: C16H14N2O4
• Molecular Mass: 298.29336
• Monoisotopic Mass: 298.09535694
• SMILES: [N+](=O)(c1cc(C(=O)Nc2cc(C(=O)C)ccc2)ccc1C)[O-]
• Canonical SMILES: O=C(c1ccc(c(c1)[N+](=O)[O-])C)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C16H14N2O4/c1-10-6-7-13(9-15(10)18(21)22)16(20)17-14-5-3-4-12(8-14)11(2)19/h3-9H,1-2H3,(H,17,20)
• InChIKey: DQMUQUOWRVOYRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetylphenyl)-4-methyl-3-nitrobenzamide
• IUPAC Traditional name: N-(3-acetylphenyl)-4-methyl-3-nitrobenzamide
• Synonyms: N-(3-acetylphenyl)-4-methyl-3-nitrobenzamide

Database IDs

• CAS Number: 418787-86-7
• MDL Number: MFCD01328042

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0761836
• LogD (pH = 7.4): 3.0761669
• Log P: 3.0761838
• Molar Refractivity: 83.356 cm^3
• Polarizability: 30.318823 Å^3
• Polar Surface Area: 89.31 Å^2