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

C8H7BrO3 — CID 14268476

IUPAC5-bromo-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)C2CC(Br)=CCC12
InChIInChI=1S/C8H7BrO3/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1,5-6H,2-3H2
InChIKeyPOOWAGYXJXCEEN-UHFFFAOYSA-N
MW231.04 g/mol
LogP1.37
Rot. Bonds

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

5-bromo-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 14268476) has the molecular formula C8H7BrO3 and a molecular weight of 231.04 g/mol. Its IUPAC name is 5-bromo-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-bromo-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
PubChem CID14268476
Molecular FormulaC8H7BrO3
Molecular Weight231.04 g/mol
Exact Mass229.96
IUPAC Name5-bromo-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)C2CC(Br)=CCC12
InChIInChI=1S/C8H7BrO3/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1,5-6H,2-3H2
InChIKeyPOOWAGYXJXCEEN-UHFFFAOYSA-N
XLogP1.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.04
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of 5-bromo-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (CID 14268476) is 5-bromo-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-bromo-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for 5-bromo-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is O=C1OC(=O)C2CC(Br)=CCC12.
What is the InChIKey of 5-bromo-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is POOWAGYXJXCEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO3/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1,5-6H,2-3H2.
What are the key properties of 5-bromo-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
5-bromo-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 231.04 g/mol, XLogP of 1.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 14268476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).