N-(2-bromophenyl)-2-nitrobenzamide

• ChemBase ID: 276747
• Molecular Formular: C13H9BrN2O3
• Molecular Mass: 321.12616
• Monoisotopic Mass: 319.97965416
• SMILES: [N+](=O)(c1c(C(=O)Nc2c(Br)cccc2)cccc1)[O-]
• Canonical SMILES: Brc1ccccc1NC(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C13H9BrN2O3/c14-10-6-2-3-7-11(10)15-13(17)9-5-1-4-8-12(9)16(18)19/h1-8H,(H,15,17)
• InChIKey: MJHAEGSFZZCGQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromophenyl)-2-nitrobenzamide
• IUPAC Traditional name: N-(2-bromophenyl)-2-nitrobenzamide
• Synonyms: N-(2-bromophenyl)-2-nitrobenzamide

Database IDs

• MDL Number: MFCD00584611
• PubChem SID: 164332657
• PubChem CID: 792337

CALCULATED PROPERTIES

• Acid pKa: 9.8927965
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7738507
• LogD (pH = 7.4): 3.772543
• Log P: 3.7738674
• Molar Refractivity: 76.539 cm^3
• Polarizability: 27.681993 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.998

Product Information

• Purity: 95%