N-cyclohexyl-4-nitrobenzamide

• ChemBase ID: 301314
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: c1cc(ccc1C(=O)NC1CCCCC1)[N+](=O)[O-]
• Canonical SMILES: O=C(c1ccc(cc1)[N+](=O)[O-])NC1CCCCC1
• InChI: InChI=1S/C13H16N2O3/c16-13(14-11-4-2-1-3-5-11)10-6-8-12(9-7-10)15(17)18/h6-9,11H,1-5H2,(H,14,16)
• InChIKey: SBVQWDFETIJLEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-4-nitrobenzamide
• IUPAC Traditional name: N-cyclohexyl-4-nitrobenzamide
• Synonyms: N-Cyclohexyl-4-nitrobenzamide

Database IDs

• CAS Number: 7506-46-9
• MDL Number: MFCD00439005

CALCULATED PROPERTIES

• Acid pKa: 13.976093
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7868168
• LogD (pH = 7.4): 2.7868168
• Log P: 2.7868168
• Molar Refractivity: 68.372 cm^3
• Polarizability: 25.367994 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• 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%