2-benzoyl-N-methyl-4-nitroaniline

• ChemBase ID: 138148
• Molecular Formular: C14H12N2O3
• Molecular Mass: 256.25668
• Monoisotopic Mass: 256.08479225
• SMILES: CNc1ccc(cc1C(=O)c1ccccc1)[N+](=O)[O-]
• Canonical SMILES: CNc1ccc(cc1C(=O)c1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H12N2O3/c1-15-13-8-7-11(16(18)19)9-12(13)14(17)10-5-3-2-4-6-10/h2-9,15H,1H3
• InChIKey: KIWZKBUUWJTGPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoyl-N-methyl-4-nitroaniline
• IUPAC Traditional name: 2-benzoyl-N-methyl-4-nitroaniline
• Synonyms: 2-Methylamino-5-nitrobenzophenone; 2-甲氨-5-硝基二苯甲酮

Database IDs

• CAS Number: 4958-56-9
• MDL Number: MFCD00007258
• PubChem SID: 162232406
• PubChem CID: 78661

CALCULATED PROPERTIES

• Acid pKa: 15.56172
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.495361
• LogD (pH = 7.4): 3.495361
• Log P: 3.495361
• Molar Refractivity: 74.152 cm^3
• Polarizability: 26.817852 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: ≥98%
• Empirical Formula (Hill Notation): C14H12N2O3