4-chloro-N-cyclohexyl-N-methyl-3-nitrobenzamide

• ChemBase ID: 300582
• Molecular Formular: C14H17ClN2O3
• Molecular Mass: 296.74938
• Monoisotopic Mass: 296.09277009
• SMILES: CN(C1CCCCC1)C(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• Canonical SMILES: CN(C(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)C1CCCCC1
• InChI: InChI=1S/C14H17ClN2O3/c1-16(11-5-3-2-4-6-11)14(18)10-7-8-12(15)13(9-10)17(19)20/h7-9,11H,2-6H2,1H3
• InChIKey: YPYXOOOTWPRAEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-cyclohexyl-N-methyl-3-nitrobenzamide
• IUPAC Traditional name: 4-chloro-N-cyclohexyl-N-methyl-3-nitrobenzamide
• Synonyms: 4-Chloro-N-cyclohexyl-N-methyl-3-nitrobenzamide

Database IDs

• MDL Number: MFCD01211935

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.6145375
• LogD (pH = 7.4): 3.6145377
• Log P: 3.6145377
• Molar Refractivity: 78.0735 cm^3
• Polarizability: 29.154888 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%