N-cyclohexyl-N-methyl-3,5-dinitrobenzamide

• ChemBase ID: 300584
• Molecular Formular: C14H17N3O5
• Molecular Mass: 307.30188
• Monoisotopic Mass: 307.11682066
• SMILES: CN(C1CCCCC1)C(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: CN(C(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])C1CCCCC1
• InChI: InChI=1S/C14H17N3O5/c1-15(11-5-3-2-4-6-11)14(18)10-7-12(16(19)20)9-13(8-10)17(21)22/h7-9,11H,2-6H2,1H3
• InChIKey: HEIFWSRFRSDNHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-N-methyl-3,5-dinitrobenzamide
• IUPAC Traditional name: N-cyclohexyl-N-methyl-3,5-dinitrobenzamide
• Synonyms: N-Cyclohexyl-N-methyl-3,5-dinitrobenzamide

Database IDs

• MDL Number: MFCD00709771

CALCULATED PROPERTIES

• Acid pKa: 19.034336
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9504771
• LogD (pH = 7.4): 2.9504771
• Log P: 2.9504771
• Molar Refractivity: 80.5934 cm^3
• Polarizability: 29.178629 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%