5,7-dibromo-6-hydroxy-3H-1-benzofuran-2-one

C8H4Br2O3 — CID 14159167

IUPAC5,7-dibromo-6-hydroxy-3H-1-benzofuran-2-one
SMILESO=C1Cc2cc(Br)c(O)c(Br)c2O1
InChIInChI=1S/C8H4Br2O3/c9-4-1-3-2-5(11)13-8(3)6(10)7(4)12/h1,12H,2H2
InChIKeyGANYMSFASXARAQ-UHFFFAOYSA-N
MW307.93 g/mol
LogP2.38
Rot. Bonds

About 5,7-dibromo-6-hydroxy-3H-1-benzofuran-2-one

5,7-dibromo-6-hydroxy-3H-1-benzofuran-2-one (PubChem CID 14159167) has the molecular formula C8H4Br2O3 and a molecular weight of 307.93 g/mol. Its IUPAC name is 5,7-dibromo-6-hydroxy-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name5,7-dibromo-6-hydroxy-3H-1-benzofuran-2-one
PubChem CID14159167
Molecular FormulaC8H4Br2O3
Molecular Weight307.93 g/mol
Exact Mass305.85
IUPAC Name5,7-dibromo-6-hydroxy-3H-1-benzofuran-2-one
SMILESO=C1Cc2cc(Br)c(O)c(Br)c2O1
InChIInChI=1S/C8H4Br2O3/c9-4-1-3-2-5(11)13-8(3)6(10)7(4)12/h1,12H,2H2
InChIKeyGANYMSFASXARAQ-UHFFFAOYSA-N
XLogP2.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.93
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5,7-dibromo-6-hydroxy-3H-1-benzofuran-2-one?
The IUPAC name of 5,7-dibromo-6-hydroxy-3H-1-benzofuran-2-one (CID 14159167) is 5,7-dibromo-6-hydroxy-3H-1-benzofuran-2-one.
What is the SMILES notation for 5,7-dibromo-6-hydroxy-3H-1-benzofuran-2-one?
The canonical SMILES for 5,7-dibromo-6-hydroxy-3H-1-benzofuran-2-one is O=C1Cc2cc(Br)c(O)c(Br)c2O1.
What is the InChIKey of 5,7-dibromo-6-hydroxy-3H-1-benzofuran-2-one?
The InChIKey is GANYMSFASXARAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Br2O3/c9-4-1-3-2-5(11)13-8(3)6(10)7(4)12/h1,12H,2H2.
What are the key properties of 5,7-dibromo-6-hydroxy-3H-1-benzofuran-2-one?
5,7-dibromo-6-hydroxy-3H-1-benzofuran-2-one has a molecular weight of 307.93 g/mol, XLogP of 2.38, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-6-hydroxy-3H-1-benzofuran-2-one is sourced from PubChem (CID 14159167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).