3-bromo-N-cyclopropyl-5-nitrobenzamide

• ChemBase ID: 75522
• Molecular Formular: C10H9BrN2O3
• Molecular Mass: 285.09406
• Monoisotopic Mass: 283.97965416
• SMILES: [N+](=O)(c1cc(cc(c1)Br)C(=O)NC1CC1)[O-]
• Canonical SMILES: Brc1cc(cc(c1)[N+](=O)[O-])C(=O)NC1CC1
• InChI: InChI=1S/C10H9BrN2O3/c11-7-3-6(4-9(5-7)13(15)16)10(14)12-8-1-2-8/h3-5,8H,1-2H2,(H,12,14)
• InChIKey: UUXXLHHAEOPFQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-cyclopropyl-5-nitrobenzamide
• IUPAC Traditional name: 3-bromo-N-cyclopropyl-5-nitrobenzamide
• Synonyms: 3-Bromo-N-cyclopropyl-5-nitrobenzamide; 3-Bromo-N-cyclopropyl-5-nitrobenzamide 97%

Database IDs

• CAS Number: 941294-17-3
• MDL Number: MFCD09475856
• PubChem SID: 162040440
• PubChem CID: 26369865

CALCULATED PROPERTIES

• Acid pKa: 13.426808
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2218635
• LogD (pH = 7.4): 2.2218633
• Log P: 2.2218635
• Molar Refractivity: 61.1876 cm^3
• Polarizability: 22.85839 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+%