2-bromo-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 119969
• Molecular Formular: C11H11BrO3
• Molecular Mass: 271.10724
• Monoisotopic Mass: 269.98915621
• SMILES: c12c(CC(C1=O)Br)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CC(C2=O)Br
• InChI: InChI=1S/C11H11BrO3/c1-14-9-4-6-3-8(12)11(13)7(6)5-10(9)15-2/h4-5,8H,3H2,1-2H3
• InChIKey: NSPWDODUFKPVMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 2-bromo-5,6-dimethoxy-2,3-dihydroinden-1-one
• Synonyms: 2-bromo-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one

Database IDs

• PubChem SID: 162108214
• PubChem CID: 10923631

CALCULATED PROPERTIES

• Acid pKa: 15.47965
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1902347
• LogD (pH = 7.4): 2.1902347
• Log P: 2.1902347
• Molar Refractivity: 60.1788 cm^3
• Polarizability: 23.012173 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true