4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one

C11H8Br2O2 — CID 11727281

IUPAC4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one
SMILESO=C1CCc2c(Br)c(Br)c3c(c21)CCO3
InChIInChI=1S/C11H8Br2O2/c12-9-5-1-2-7(14)8(5)6-3-4-15-11(6)10(9)13/h1-4H2
InChIKeyKGVRTABDPHWMPF-UHFFFAOYSA-N
MW331.99 g/mol
LogP3.28
Rot. Bonds

About 4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one

4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one (PubChem CID 11727281) has the molecular formula C11H8Br2O2 and a molecular weight of 331.99 g/mol. Its IUPAC name is 4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one.

Molecular Properties

Compound Name4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one
PubChem CID11727281
Molecular FormulaC11H8Br2O2
Molecular Weight331.99 g/mol
Exact Mass329.89
IUPAC Name4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one
SMILESO=C1CCc2c(Br)c(Br)c3c(c21)CCO3
InChIInChI=1S/C11H8Br2O2/c12-9-5-1-2-7(14)8(5)6-3-4-15-11(6)10(9)13/h1-4H2
InChIKeyKGVRTABDPHWMPF-UHFFFAOYSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.99
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one?
The IUPAC name of 4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one (CID 11727281) is 4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one.
What is the SMILES notation for 4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one?
The canonical SMILES for 4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one is O=C1CCc2c(Br)c(Br)c3c(c21)CCO3.
What is the InChIKey of 4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one?
The InChIKey is KGVRTABDPHWMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Br2O2/c12-9-5-1-2-7(14)8(5)6-3-4-15-11(6)10(9)13/h1-4H2.
What are the key properties of 4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one?
4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one has a molecular weight of 331.99 g/mol, XLogP of 3.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one is sourced from PubChem (CID 11727281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).