6-bromo-3H-1-benzofuran-2-one

C8H5BrO2 — CID 10081925

IUPAC6-bromo-3H-1-benzofuran-2-one
SMILESO=C1Cc2ccc(Br)cc2O1
InChIInChI=1S/C8H5BrO2/c9-6-2-1-5-3-8(10)11-7(5)4-6/h1-2,4H,3H2
InChIKeyGWQMGPYFGNRFHC-UHFFFAOYSA-N
MW213.03 g/mol
LogP1.91
Rot. Bonds

About 6-bromo-3H-1-benzofuran-2-one

6-bromo-3H-1-benzofuran-2-one (PubChem CID 10081925) has the molecular formula C8H5BrO2 and a molecular weight of 213.03 g/mol. Its IUPAC name is 6-bromo-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name6-bromo-3H-1-benzofuran-2-one
PubChem CID10081925
Molecular FormulaC8H5BrO2
Molecular Weight213.03 g/mol
Exact Mass211.95
IUPAC Name6-bromo-3H-1-benzofuran-2-one
SMILESO=C1Cc2ccc(Br)cc2O1
InChIInChI=1S/C8H5BrO2/c9-6-2-1-5-3-8(10)11-7(5)4-6/h1-2,4H,3H2
InChIKeyGWQMGPYFGNRFHC-UHFFFAOYSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.03
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3H-1-benzofuran-2-one?
The IUPAC name of 6-bromo-3H-1-benzofuran-2-one (CID 10081925) is 6-bromo-3H-1-benzofuran-2-one.
What is the SMILES notation for 6-bromo-3H-1-benzofuran-2-one?
The canonical SMILES for 6-bromo-3H-1-benzofuran-2-one is O=C1Cc2ccc(Br)cc2O1.
What is the InChIKey of 6-bromo-3H-1-benzofuran-2-one?
The InChIKey is GWQMGPYFGNRFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrO2/c9-6-2-1-5-3-8(10)11-7(5)4-6/h1-2,4H,3H2.
What are the key properties of 6-bromo-3H-1-benzofuran-2-one?
6-bromo-3H-1-benzofuran-2-one has a molecular weight of 213.03 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3H-1-benzofuran-2-one is sourced from PubChem (CID 10081925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).