7-bromo-2H,3H,6H,7H,8H-indeno[5,6-b][1,4]dioxin-6-one

• ChemBase ID: 202198
• Molecular Formular: C11H9BrO3
• Molecular Mass: 269.09136
• Monoisotopic Mass: 267.97350615
• SMILES: c12c(CC(C1=O)Br)cc1c(c2)OCCO1
• Canonical SMILES: O=C1C(Br)Cc2c1cc1OCCOc1c2
• InChI: InChI=1S/C11H9BrO3/c12-8-3-6-4-9-10(15-2-1-14-9)5-7(6)11(8)13/h4-5,8H,1-3H2
• InChIKey: TZHLPRNWROIVHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2H,3H,6H,7H,8H-indeno[5,6-b][1,4]dioxin-6-one
• IUPAC Traditional name: 7-bromo-2H,3H,7H,8H-indeno[5,6-b][1,4]dioxin-6-one

Database IDs

• PubChem SID: 164258108
• PubChem CID: 3849875

CALCULATED PROPERTIES

• Acid pKa: 15.465394
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0187097
• LogD (pH = 7.4): 2.0187097
• Log P: 2.0187097
• Molar Refractivity: 58.2098 cm^3
• Polarizability: 22.318197 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds