N,N-bis(2-methylpropyl)-3,5-dinitrobenzamide

• ChemBase ID: 301016
• Molecular Formular: C15H21N3O5
• Molecular Mass: 323.34434
• Monoisotopic Mass: 323.14812079
• SMILES: CC(C)CN(CC(C)C)C(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: CC(CN(C(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])CC(C)C)C
• InChI: InChI=1S/C15H21N3O5/c1-10(2)8-16(9-11(3)4)15(19)12-5-13(17(20)21)7-14(6-12)18(22)23/h5-7,10-11H,8-9H2,1-4H3
• InChIKey: GZFKKDAEBLDFED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-bis(2-methylpropyl)-3,5-dinitrobenzamide
• IUPAC Traditional name: N,N-bis(2-methylpropyl)-3,5-dinitrobenzamide
• Synonyms: N,N-Diisobutyl-3,5-dinitrobenzamide

Database IDs

• MDL Number: MFCD01010632

CALCULATED PROPERTIES

• Acid pKa: 19.03361
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6398127
• LogD (pH = 7.4): 3.639813
• Log P: 3.639813
• Molar Refractivity: 87.0676 cm^3
• Polarizability: 31.710611 Å^3
• Polar Surface Area: 111.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%