6-bromo-5,8-dioxo-5,8-dihydronaphthalen-1-yl acetate

• ChemBase ID: 183530
• Molecular Formular: C12H7BrO4
• Molecular Mass: 295.08558
• Monoisotopic Mass: 293.9527707
• SMILES: c12C(=O)C=C(C(=O)c1cccc2OC(=O)C)Br
• Canonical SMILES: CC(=O)Oc1cccc2c1C(=O)C=C(C2=O)Br
• InChI: InChI=1S/C12H7BrO4/c1-6(14)17-10-4-2-3-7-11(10)9(15)5-8(13)12(7)16/h2-5H,1H3
• InChIKey: KRQAKZDHQJXULZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-5,8-dioxo-5,8-dihydronaphthalen-1-yl acetate
• IUPAC Traditional name: 6-bromo-5,8-dioxonaphthalen-1-yl acetate

Database IDs

• PubChem SID: 164239440
• PubChem CID: 928373

CALCULATED PROPERTIES

• Acid pKa: 10.874381
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6552376
• LogD (pH = 7.4): 1.6551056
• Log P: 1.6552392
• Molar Refractivity: 64.9249 cm^3
• Polarizability: 24.156433 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds