N,N-dibutyl-3,5-dinitrobenzamide

• ChemBase ID: 300776
• Molecular Formular: C15H21N3O5
• Molecular Mass: 323.34434
• Monoisotopic Mass: 323.14812079
• SMILES: CCCCN(CCCC)C(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: CCCCN(C(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])CCCC
• InChI: InChI=1S/C15H21N3O5/c1-3-5-7-16(8-6-4-2)15(19)12-9-13(17(20)21)11-14(10-12)18(22)23/h9-11H,3-8H2,1-2H3
• InChIKey: GQFMWBPVMLWCNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dibutyl-3,5-dinitrobenzamide
• IUPAC Traditional name: N,N-dibutyl-3,5-dinitrobenzamide
• Synonyms: N,N-Di-n-butyl-3,5-dinitrobenzamide

Database IDs

• MDL Number: MFCD00393152

CALCULATED PROPERTIES

• Acid pKa: 19.034334
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7990046
• LogD (pH = 7.4): 3.7990046
• Log P: 3.7990046
• Molar Refractivity: 87.3264 cm^3
• Polarizability: 31.710615 Å^3
• Polar Surface Area: 111.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%