6-bromo-7,7-dimethyl-3,8-dihydro-2H-cyclopenta[h][1,4]benzodioxin-9-one

C13H13BrO3 — CID 79837264

IUPAC6-bromo-7,7-dimethyl-3,8-dihydro-2H-cyclopenta[h][1,4]benzodioxin-9-one
SMILESCC1(C)CC(=O)c2c3c(cc(Br)c21)OCCO3
InChIInChI=1S/C13H13BrO3/c1-13(2)6-8(15)10-11(13)7(14)5-9-12(10)17-4-3-16-9/h5H,3-4,6H2,1-2H3
InChIKeyQFWJEGNMLMNWMP-UHFFFAOYSA-N
MW297.15 g/mol
LogP3.08
Rot. Bonds

About 6-bromo-7,7-dimethyl-3,8-dihydro-2H-cyclopenta[h][1,4]benzodioxin-9-one

6-bromo-7,7-dimethyl-3,8-dihydro-2H-cyclopenta[h][1,4]benzodioxin-9-one (PubChem CID 79837264) has the molecular formula C13H13BrO3 and a molecular weight of 297.15 g/mol. Its IUPAC name is 6-bromo-7,7-dimethyl-3,8-dihydro-2H-cyclopenta[h][1,4]benzodioxin-9-one.

Molecular Properties

Compound Name6-bromo-7,7-dimethyl-3,8-dihydro-2H-cyclopenta[h][1,4]benzodioxin-9-one
PubChem CID79837264
Molecular FormulaC13H13BrO3
Molecular Weight297.15 g/mol
Exact Mass296.00
IUPAC Name6-bromo-7,7-dimethyl-3,8-dihydro-2H-cyclopenta[h][1,4]benzodioxin-9-one
SMILESCC1(C)CC(=O)c2c3c(cc(Br)c21)OCCO3
InChIInChI=1S/C13H13BrO3/c1-13(2)6-8(15)10-11(13)7(14)5-9-12(10)17-4-3-16-9/h5H,3-4,6H2,1-2H3
InChIKeyQFWJEGNMLMNWMP-UHFFFAOYSA-N
XLogP3.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7,7-dimethyl-3,8-dihydro-2H-cyclopenta[h][1,4]benzodioxin-9-one?
The IUPAC name of 6-bromo-7,7-dimethyl-3,8-dihydro-2H-cyclopenta[h][1,4]benzodioxin-9-one (CID 79837264) is 6-bromo-7,7-dimethyl-3,8-dihydro-2H-cyclopenta[h][1,4]benzodioxin-9-one.
What is the SMILES notation for 6-bromo-7,7-dimethyl-3,8-dihydro-2H-cyclopenta[h][1,4]benzodioxin-9-one?
The canonical SMILES for 6-bromo-7,7-dimethyl-3,8-dihydro-2H-cyclopenta[h][1,4]benzodioxin-9-one is CC1(C)CC(=O)c2c3c(cc(Br)c21)OCCO3.
What is the InChIKey of 6-bromo-7,7-dimethyl-3,8-dihydro-2H-cyclopenta[h][1,4]benzodioxin-9-one?
The InChIKey is QFWJEGNMLMNWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO3/c1-13(2)6-8(15)10-11(13)7(14)5-9-12(10)17-4-3-16-9/h5H,3-4,6H2,1-2H3.
What are the key properties of 6-bromo-7,7-dimethyl-3,8-dihydro-2H-cyclopenta[h][1,4]benzodioxin-9-one?
6-bromo-7,7-dimethyl-3,8-dihydro-2H-cyclopenta[h][1,4]benzodioxin-9-one has a molecular weight of 297.15 g/mol, XLogP of 3.08, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7,7-dimethyl-3,8-dihydro-2H-cyclopenta[h][1,4]benzodioxin-9-one is sourced from PubChem (CID 79837264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).