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

C9H8Br2O3 — CID 117069878

IUPAC5,6-dibromo-4-methyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione
SMILESCC1C2=C(CC(Br)C1Br)C(=O)OC2=O
InChIInChI=1S/C9H8Br2O3/c1-3-6-4(2-5(10)7(3)11)8(12)14-9(6)13/h3,5,7H,2H2,1H3
InChIKeySOYRDWWKUXAFLO-UHFFFAOYSA-N
MW323.97 g/mol
LogP1.93
Rot. Bonds

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

5,6-dibromo-4-methyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 117069878) has the molecular formula C9H8Br2O3 and a molecular weight of 323.97 g/mol. Its IUPAC name is 5,6-dibromo-4-methyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5,6-dibromo-4-methyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione
PubChem CID117069878
Molecular FormulaC9H8Br2O3
Molecular Weight323.97 g/mol
Exact Mass321.88
IUPAC Name5,6-dibromo-4-methyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione
SMILESCC1C2=C(CC(Br)C1Br)C(=O)OC2=O
InChIInChI=1S/C9H8Br2O3/c1-3-6-4(2-5(10)7(3)11)8(12)14-9(6)13/h3,5,7H,2H2,1H3
InChIKeySOYRDWWKUXAFLO-UHFFFAOYSA-N
XLogP1.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.97
LogP ≤ 51.93
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 5,6-dibromo-4-methyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of 5,6-dibromo-4-methyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione (CID 117069878) is 5,6-dibromo-4-methyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 5,6-dibromo-4-methyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for 5,6-dibromo-4-methyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione is CC1C2=C(CC(Br)C1Br)C(=O)OC2=O.
What is the InChIKey of 5,6-dibromo-4-methyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is SOYRDWWKUXAFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br2O3/c1-3-6-4(2-5(10)7(3)11)8(12)14-9(6)13/h3,5,7H,2H2,1H3.
What are the key properties of 5,6-dibromo-4-methyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione?
5,6-dibromo-4-methyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 323.97 g/mol, XLogP of 1.93, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dibromo-4-methyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 117069878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).