2-bromo-3-(4-chlorobenzoyloxy)-2-nitropropyl 4-chlorobenzoate

• ChemBase ID: 79196
• Molecular Formular: C17H12BrCl2NO6
• Molecular Mass: 477.09028
• Monoisotopic Mass: 474.92250447
• SMILES: [N+](=O)(C(COC(=O)c1ccc(cc1)Cl)(COC(=O)c1ccc(cc1)Cl)Br)[O-]
• Canonical SMILES: O=C(c1ccc(cc1)Cl)OCC([N+](=O)[O-])(COC(=O)c1ccc(cc1)Cl)Br
• InChI: InChI=1S/C17H12BrCl2NO6/c18-17(21(24)25,9-26-15(22)11-1-5-13(19)6-2-11)10-27-16(23)12-3-7-14(20)8-4-12/h1-8H,9-10H2
• InChIKey: OTTNZJATLQHYQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-(4-chlorobenzoyloxy)-2-nitropropyl 4-chlorobenzoate
• IUPAC Traditional name: 2-bromo-3-(4-chlorobenzoyloxy)-2-nitropropyl 4-chlorobenzoate
• Synonyms: 2-bromo-3-[(4-chlorobenzoyl)oxy]-2-nitropropyl 4-chlorobenzoate

Database IDs

• MDL Number: MFCD00177847
• PubChem SID: 162043959
• PubChem CID: 2774823

CALCULATED PROPERTIES

• Polarizability: 39.355232 Å^3
• Polar Surface Area: 98.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.0083194
• LogD (pH = 7.4): 6.0083194
• Log P: 6.0083194
• Molar Refractivity: 101.9175 cm^3