3-bromo-5-nitro-N-(propan-2-yl)benzamide

• ChemBase ID: 75523
• Molecular Formular: C10H11BrN2O3
• Molecular Mass: 287.10994
• Monoisotopic Mass: 285.99530422
• SMILES: [N+](=O)(c1cc(cc(c1)Br)C(=O)NC(C)C)[O-]
• Canonical SMILES: CC(NC(=O)c1cc(Br)cc(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C10H11BrN2O3/c1-6(2)12-10(14)7-3-8(11)5-9(4-7)13(15)16/h3-6H,1-2H3,(H,12,14)
• InChIKey: CEBPIVWDZLKYQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-nitro-N-(propan-2-yl)benzamide
• IUPAC Traditional name: 3-bromo-N-isopropyl-5-nitrobenzamide
• Synonyms: 3-Bromo-N-isopropyl-5-nitrobenzamide; 3-Bromo-N-isopropyl-5-nitrobenzamide 98%

Database IDs

• CAS Number: 941294-16-2
• MDL Number: MFCD09475855
• PubChem SID: 162040441
• PubChem CID: 26369867

CALCULATED PROPERTIES

• Acid pKa: 13.434479
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.529682
• LogD (pH = 7.4): 2.5296817
• Log P: 2.529682
• Molar Refractivity: 63.1438 cm^3
• Polarizability: 23.545729 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+%