5-bromo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione

C8H9BrO3 — CID 44558837

IUPAC5-bromo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)C2CC(Br)CCC12
InChIInChI=1S/C8H9BrO3/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h4-6H,1-3H2
InChIKeyLCAJFBCWKRNXPK-UHFFFAOYSA-N
MW233.06 g/mol
LogP1.25
Rot. Bonds

About 5-bromo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione

5-bromo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione (PubChem CID 44558837) has the molecular formula C8H9BrO3 and a molecular weight of 233.06 g/mol. Its IUPAC name is 5-bromo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-bromo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
PubChem CID44558837
Molecular FormulaC8H9BrO3
Molecular Weight233.06 g/mol
Exact Mass231.97
IUPAC Name5-bromo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)C2CC(Br)CCC12
InChIInChI=1S/C8H9BrO3/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h4-6H,1-3H2
InChIKeyLCAJFBCWKRNXPK-UHFFFAOYSA-N
XLogP1.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.06
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-bromo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione?
The IUPAC name of 5-bromo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione (CID 44558837) is 5-bromo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-bromo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione?
The canonical SMILES for 5-bromo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione is O=C1OC(=O)C2CC(Br)CCC12.
What is the InChIKey of 5-bromo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione?
The InChIKey is LCAJFBCWKRNXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO3/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h4-6H,1-3H2.
What are the key properties of 5-bromo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione?
5-bromo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione has a molecular weight of 233.06 g/mol, XLogP of 1.25, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 44558837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).