2-chloro-3-(dibromomethyl)-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 83726
• Molecular Formular: C15H7Br2ClO2
• Molecular Mass: 414.47588
• Monoisotopic Mass: 411.85013114
• SMILES: O=C1c2c(cc(c(c2)C(Br)Br)Cl)C(=O)c2ccccc12
• Canonical SMILES: O=C1c2cc(Cl)c(cc2C(=O)c2c1cccc2)C(Br)Br
• InChI: InChI=1S/C15H7Br2ClO2/c16-15(17)11-5-9-10(6-12(11)18)14(20)8-4-2-1-3-7(8)13(9)19/h1-6,15H
• InChIKey: QWOJXOJSUFYISN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(dibromomethyl)-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 2-chloro-3-(dibromomethyl)anthracene-9,10-dione
• Synonyms: 2-(bromomethyl)-3-chloroanthraquinone

Database IDs

• MDL Number: MFCD00156861
• PubChem SID: 162070843
• PubChem CID: 2780817

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0365243
• LogD (pH = 7.4): 4.0365243
• Log P: 4.0365243
• Molar Refractivity: 86.51 cm^3
• Polarizability: 32.635635 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true