3-bromo-N-cyclohexyl-5-nitrobenzamide

• ChemBase ID: 75526
• Molecular Formular: C13H15BrN2O3
• Molecular Mass: 327.1738
• Monoisotopic Mass: 326.02660435
• SMILES: [N+](=O)(c1cc(cc(c1)Br)C(=O)NC1CCCCC1)[O-]
• Canonical SMILES: Brc1cc(cc(c1)[N+](=O)[O-])C(=O)NC1CCCCC1
• InChI: InChI=1S/C13H15BrN2O3/c14-10-6-9(7-12(8-10)16(18)19)13(17)15-11-4-2-1-3-5-11/h6-8,11H,1-5H2,(H,15,17)
• InChIKey: MHSNPMJGUJYBOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-cyclohexyl-5-nitrobenzamide
• IUPAC Traditional name: 3-bromo-N-cyclohexyl-5-nitrobenzamide
• Synonyms: 3-Bromo-N-cyclohexyl-5-nitrobenzamide; 3-Bromo-N-cyclohexyl-5-nitrobenzamide 98%

Database IDs

• CAS Number: 941294-22-0
• MDL Number: MFCD09475857
• PubChem SID: 162040444
• PubChem CID: 26369873

CALCULATED PROPERTIES

• Acid pKa: 13.426836
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5555694
• LogD (pH = 7.4): 3.5555692
• Log P: 3.5555694
• Molar Refractivity: 74.9906 cm^3
• Polarizability: 28.270466 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%