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

C11H9BrO2 — CID 22004790

IUPAC4-bromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one
SMILESO=C1CCc2cc(Br)c3c(c21)CCO3
InChIInChI=1S/C11H9BrO2/c12-8-5-6-1-2-9(13)10(6)7-3-4-14-11(7)8/h5H,1-4H2
InChIKeyZBSNWNPYUYBSDK-UHFFFAOYSA-N
MW253.09 g/mol
LogP2.51
Rot. Bonds

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

4-bromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one (PubChem CID 22004790) has the molecular formula C11H9BrO2 and a molecular weight of 253.09 g/mol. Its IUPAC name is 4-bromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one.

Molecular Properties

Compound Name4-bromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one
PubChem CID22004790
Molecular FormulaC11H9BrO2
Molecular Weight253.09 g/mol
Exact Mass251.98
IUPAC Name4-bromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one
SMILESO=C1CCc2cc(Br)c3c(c21)CCO3
InChIInChI=1S/C11H9BrO2/c12-8-5-6-1-2-9(13)10(6)7-3-4-14-11(7)8/h5H,1-4H2
InChIKeyZBSNWNPYUYBSDK-UHFFFAOYSA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.09
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one?
The IUPAC name of 4-bromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one (CID 22004790) is 4-bromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one.
What is the SMILES notation for 4-bromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one?
The canonical SMILES for 4-bromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one is O=C1CCc2cc(Br)c3c(c21)CCO3.
What is the InChIKey of 4-bromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one?
The InChIKey is ZBSNWNPYUYBSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO2/c12-8-5-6-1-2-9(13)10(6)7-3-4-14-11(7)8/h5H,1-4H2.
What are the key properties of 4-bromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one?
4-bromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one has a molecular weight of 253.09 g/mol, XLogP of 2.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one is sourced from PubChem (CID 22004790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).