7,7-dibromo-4,5,6,7a-tetrahydro-3aH-2-benzofuran-1,3-dione

C8H8Br2O3 — CID 54309605

IUPAC7,7-dibromo-4,5,6,7a-tetrahydro-3aH-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)C2C1CCCC2(Br)Br
InChIInChI=1S/C8H8Br2O3/c9-8(10)3-1-2-4-5(8)7(12)13-6(4)11/h4-5H,1-3H2
InChIKeySJZANCBLTGICGV-UHFFFAOYSA-N
MW311.96 g/mol
LogP1.97
Rot. Bonds

About 7,7-dibromo-4,5,6,7a-tetrahydro-3aH-2-benzofuran-1,3-dione

7,7-dibromo-4,5,6,7a-tetrahydro-3aH-2-benzofuran-1,3-dione (PubChem CID 54309605) has the molecular formula C8H8Br2O3 and a molecular weight of 311.96 g/mol. Its IUPAC name is 7,7-dibromo-4,5,6,7a-tetrahydro-3aH-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name7,7-dibromo-4,5,6,7a-tetrahydro-3aH-2-benzofuran-1,3-dione
PubChem CID54309605
Molecular FormulaC8H8Br2O3
Molecular Weight311.96 g/mol
Exact Mass309.88
IUPAC Name7,7-dibromo-4,5,6,7a-tetrahydro-3aH-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)C2C1CCCC2(Br)Br
InChIInChI=1S/C8H8Br2O3/c9-8(10)3-1-2-4-5(8)7(12)13-6(4)11/h4-5H,1-3H2
InChIKeySJZANCBLTGICGV-UHFFFAOYSA-N
XLogP1.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.96
LogP ≤ 51.97
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'}

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Frequently Asked Questions

What is the IUPAC name of 7,7-dibromo-4,5,6,7a-tetrahydro-3aH-2-benzofuran-1,3-dione?
The IUPAC name of 7,7-dibromo-4,5,6,7a-tetrahydro-3aH-2-benzofuran-1,3-dione (CID 54309605) is 7,7-dibromo-4,5,6,7a-tetrahydro-3aH-2-benzofuran-1,3-dione.
What is the SMILES notation for 7,7-dibromo-4,5,6,7a-tetrahydro-3aH-2-benzofuran-1,3-dione?
The canonical SMILES for 7,7-dibromo-4,5,6,7a-tetrahydro-3aH-2-benzofuran-1,3-dione is O=C1OC(=O)C2C1CCCC2(Br)Br.
What is the InChIKey of 7,7-dibromo-4,5,6,7a-tetrahydro-3aH-2-benzofuran-1,3-dione?
The InChIKey is SJZANCBLTGICGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Br2O3/c9-8(10)3-1-2-4-5(8)7(12)13-6(4)11/h4-5H,1-3H2.
What are the key properties of 7,7-dibromo-4,5,6,7a-tetrahydro-3aH-2-benzofuran-1,3-dione?
7,7-dibromo-4,5,6,7a-tetrahydro-3aH-2-benzofuran-1,3-dione has a molecular weight of 311.96 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dibromo-4,5,6,7a-tetrahydro-3aH-2-benzofuran-1,3-dione is sourced from PubChem (CID 54309605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).