3a,7a-dibromo-5-methyl-4,7-dihydro-2-benzofuran-1,3-dione

C9H8Br2O3 — CID 21156151

IUPAC3a,7a-dibromo-5-methyl-4,7-dihydro-2-benzofuran-1,3-dione
SMILESCC1=CCC2(Br)C(=O)OC(=O)C2(Br)C1
InChIInChI=1S/C9H8Br2O3/c1-5-2-3-8(10)6(12)14-7(13)9(8,11)4-5/h2H,3-4H2,1H3
InChIKeyFOXMCKJTAHVAKV-UHFFFAOYSA-N
MW323.97 g/mol
LogP2.08
Rot. Bonds

About 3a,7a-dibromo-5-methyl-4,7-dihydro-2-benzofuran-1,3-dione

3a,7a-dibromo-5-methyl-4,7-dihydro-2-benzofuran-1,3-dione (PubChem CID 21156151) has the molecular formula C9H8Br2O3 and a molecular weight of 323.97 g/mol. Its IUPAC name is 3a,7a-dibromo-5-methyl-4,7-dihydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name3a,7a-dibromo-5-methyl-4,7-dihydro-2-benzofuran-1,3-dione
PubChem CID21156151
Molecular FormulaC9H8Br2O3
Molecular Weight323.97 g/mol
Exact Mass321.88
IUPAC Name3a,7a-dibromo-5-methyl-4,7-dihydro-2-benzofuran-1,3-dione
SMILESCC1=CCC2(Br)C(=O)OC(=O)C2(Br)C1
InChIInChI=1S/C9H8Br2O3/c1-5-2-3-8(10)6(12)14-7(13)9(8,11)4-5/h2H,3-4H2,1H3
InChIKeyFOXMCKJTAHVAKV-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3a,7a-dibromo-5-methyl-4,7-dihydro-2-benzofuran-1,3-dione?
The IUPAC name of 3a,7a-dibromo-5-methyl-4,7-dihydro-2-benzofuran-1,3-dione (CID 21156151) is 3a,7a-dibromo-5-methyl-4,7-dihydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 3a,7a-dibromo-5-methyl-4,7-dihydro-2-benzofuran-1,3-dione?
The canonical SMILES for 3a,7a-dibromo-5-methyl-4,7-dihydro-2-benzofuran-1,3-dione is CC1=CCC2(Br)C(=O)OC(=O)C2(Br)C1.
What is the InChIKey of 3a,7a-dibromo-5-methyl-4,7-dihydro-2-benzofuran-1,3-dione?
The InChIKey is FOXMCKJTAHVAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br2O3/c1-5-2-3-8(10)6(12)14-7(13)9(8,11)4-5/h2H,3-4H2,1H3.
What are the key properties of 3a,7a-dibromo-5-methyl-4,7-dihydro-2-benzofuran-1,3-dione?
3a,7a-dibromo-5-methyl-4,7-dihydro-2-benzofuran-1,3-dione has a molecular weight of 323.97 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,7a-dibromo-5-methyl-4,7-dihydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 21156151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).