3,3-dibromo-2H-1-benzofuran

C8H6Br2O — CID 70451620

IUPAC3,3-dibromo-2H-1-benzofuran
SMILESBrC1(Br)COc2ccccc21
InChIInChI=1S/C8H6Br2O/c9-8(10)5-11-7-4-2-1-3-6(7)8/h1-4H,5H2
InChIKeyJWUIVODEVBWNMS-UHFFFAOYSA-N
MW277.94 g/mol
LogP3.02
Rot. Bonds

About 3,3-dibromo-2H-1-benzofuran

3,3-dibromo-2H-1-benzofuran (PubChem CID 70451620) has the molecular formula C8H6Br2O and a molecular weight of 277.94 g/mol. Its IUPAC name is 3,3-dibromo-2H-1-benzofuran.

Molecular Properties

Compound Name3,3-dibromo-2H-1-benzofuran
PubChem CID70451620
Molecular FormulaC8H6Br2O
Molecular Weight277.94 g/mol
Exact Mass275.88
IUPAC Name3,3-dibromo-2H-1-benzofuran
SMILESBrC1(Br)COc2ccccc21
InChIInChI=1S/C8H6Br2O/c9-8(10)5-11-7-4-2-1-3-6(7)8/h1-4H,5H2
InChIKeyJWUIVODEVBWNMS-UHFFFAOYSA-N
XLogP3.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.94
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dibromo-2H-1-benzofuran?
The IUPAC name of 3,3-dibromo-2H-1-benzofuran (CID 70451620) is 3,3-dibromo-2H-1-benzofuran.
What is the SMILES notation for 3,3-dibromo-2H-1-benzofuran?
The canonical SMILES for 3,3-dibromo-2H-1-benzofuran is BrC1(Br)COc2ccccc21.
What is the InChIKey of 3,3-dibromo-2H-1-benzofuran?
The InChIKey is JWUIVODEVBWNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Br2O/c9-8(10)5-11-7-4-2-1-3-6(7)8/h1-4H,5H2.
What are the key properties of 3,3-dibromo-2H-1-benzofuran?
3,3-dibromo-2H-1-benzofuran has a molecular weight of 277.94 g/mol, XLogP of 3.02, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibromo-2H-1-benzofuran is sourced from PubChem (CID 70451620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).