N-benzyl-N-tert-butyl-3,5-dinitrobenzamide

• ChemBase ID: 300917
• Molecular Formular: C18H19N3O5
• Molecular Mass: 357.36056
• Monoisotopic Mass: 357.13247072
• SMILES: CC(C)(C)N(Cc1ccccc1)C(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: O=C(N(C(C)(C)C)Cc1ccccc1)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C18H19N3O5/c1-18(2,3)19(12-13-7-5-4-6-8-13)17(22)14-9-15(20(23)24)11-16(10-14)21(25)26/h4-11H,12H2,1-3H3
• InChIKey: OLMWJDGSOFEXIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-tert-butyl-3,5-dinitrobenzamide
• IUPAC Traditional name: N-benzyl-N-tert-butyl-3,5-dinitrobenzamide
• Synonyms: N-Benzyl-N-tert-butyl-3,5-dinitrobenzamide

Database IDs

• MDL Number: MFCD02973649

CALCULATED PROPERTIES

• Acid pKa: 19.017244
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9296393
• LogD (pH = 7.4): 3.9296393
• Log P: 3.9296393
• Molar Refractivity: 97.9974 cm^3
• Polarizability: 35.73379 Å^3
• Polar Surface Area: 111.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%