N-methyl-3,5-dinitro-N-phenylbenzamide

• ChemBase ID: 300546
• Molecular Formular: C14H11N3O5
• Molecular Mass: 301.25424
• Monoisotopic Mass: 301.06987047
• SMILES: CN(c1ccccc1)C(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: O=C(N(c1ccccc1)C)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C14H11N3O5/c1-15(11-5-3-2-4-6-11)14(18)10-7-12(16(19)20)9-13(8-10)17(21)22/h2-9H,1H3
• InChIKey: SCIQYIYYMAPENJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3,5-dinitro-N-phenylbenzamide
• IUPAC Traditional name: N-methyl-3,5-dinitro-N-phenylbenzamide
• Synonyms: N-Methyl-3,5-dinitro-N-phenylbenzamide

Database IDs

• MDL Number: MFCD00791284

CALCULATED PROPERTIES

• Acid pKa: 18.522154
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.809165
• LogD (pH = 7.4): 2.809165
• Log P: 2.809165
• Molar Refractivity: 79.3568 cm^3
• Polarizability: 28.595146 Å^3
• Polar Surface Area: 111.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%