6,8-dibromo-3-(2-oxopropyl)-2H-chromen-2-one

• ChemBase ID: 182149
• Molecular Formular: C12H8Br2O3
• Molecular Mass: 359.99812
• Monoisotopic Mass: 357.88401812
• SMILES: o1c(=O)c(cc2c1c(cc(c2)Br)Br)CC(=O)C
• Canonical SMILES: CC(=O)Cc1cc2cc(Br)cc(c2oc1=O)Br
• InChI: InChI=1S/C12H8Br2O3/c1-6(15)2-8-3-7-4-9(13)5-10(14)11(7)17-12(8)16/h3-5H,2H2,1H3
• InChIKey: MXOVXEGDQQHVSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dibromo-3-(2-oxopropyl)-2H-chromen-2-one
• IUPAC Traditional name: 6,8-dibromo-3-(2-oxopropyl)chromen-2-one

Database IDs

• PubChem SID: 164238059
• PubChem CID: 3832561

CALCULATED PROPERTIES

• Acid pKa: 12.097451
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1703677
• LogD (pH = 7.4): 3.1703591
• Log P: 3.1703677
• Molar Refractivity: 70.9688 cm^3
• Polarizability: 27.20158 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds