N-cyclohexyl-3,5-dinitrobenzamide

• ChemBase ID: 300433
• Molecular Formular: C13H15N3O5
• Molecular Mass: 293.2753
• Monoisotopic Mass: 293.1011706
• SMILES: c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)NC1CCCCC1
• Canonical SMILES: O=C(c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])NC1CCCCC1
• InChI: InChI=1S/C13H15N3O5/c17-13(14-10-4-2-1-3-5-10)9-6-11(15(18)19)8-12(7-9)16(20)21/h6-8,10H,1-5H2,(H,14,17)
• InChIKey: HIBKOCKFJNMAMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2782-47-0
• MDL Number: MFCD00417693

CALCULATED PROPERTIES

• Acid pKa: 12.949076
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.726801
• LogD (pH = 7.4): 2.7268
• Log P: 2.7268012
• Molar Refractivity: 75.6967 cm^3
• Polarizability: 27.35826 Å^3
• Polar Surface Area: 120.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%