2,3-dibromo-3-(3,4-dichlorophenyl)-1-(2-nitrophenyl)propan-1-one

• ChemBase ID: 83973
• Molecular Formular: C15H9Br2Cl2NO3
• Molecular Mass: 481.95086
• Monoisotopic Mass: 478.83262251
• SMILES: [N+](=O)(c1ccccc1C(=O)C(C(c1cc(c(cc1)Cl)Cl)Br)Br)[O-]
• Canonical SMILES: BrC(C(C(=O)c1ccccc1[N+](=O)[O-])Br)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H9Br2Cl2NO3/c16-13(8-5-6-10(18)11(19)7-8)14(17)15(21)9-3-1-2-4-12(9)20(22)23/h1-7,13-14H
• InChIKey: WRNZXLQWFIZGCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dibromo-3-(3,4-dichlorophenyl)-1-(2-nitrophenyl)propan-1-one
• IUPAC Traditional name: 2,3-dibromo-3-(3,4-dichlorophenyl)-1-(2-nitrophenyl)propan-1-one
• Synonyms: 2,3-dibromo-3-(3,4-dichlorophenyl)-1-(2-nitrophenyl)propan-1-one

Database IDs

• MDL Number: MFCD00174510
• PubChem SID: 162071089
• PubChem CID: 308302

CALCULATED PROPERTIES

• Acid pKa: 13.569096
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.2479877
• LogD (pH = 7.4): 6.2479873
• Log P: 6.2479877
• Molar Refractivity: 97.4867 cm^3
• Polarizability: 36.974846 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false