3-bromo-5,7-dimethoxy-3H-2-benzofuran-1-one

C10H9BrO4 — CID 20571343

IUPAC3-bromo-5,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1cc(OC)c2c(c1)C(Br)OC2=O
InChIInChI=1S/C10H9BrO4/c1-13-5-3-6-8(7(4-5)14-2)10(12)15-9(6)11/h3-4,9H,1-2H3
InChIKeyUEANVYZMYSQZEY-UHFFFAOYSA-N
MW273.08 g/mol
LogP2.27
Rot. Bonds2

About 3-bromo-5,7-dimethoxy-3H-2-benzofuran-1-one

3-bromo-5,7-dimethoxy-3H-2-benzofuran-1-one (PubChem CID 20571343) has the molecular formula C10H9BrO4 and a molecular weight of 273.08 g/mol. Its IUPAC name is 3-bromo-5,7-dimethoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-bromo-5,7-dimethoxy-3H-2-benzofuran-1-one
PubChem CID20571343
Molecular FormulaC10H9BrO4
Molecular Weight273.08 g/mol
Exact Mass271.97
IUPAC Name3-bromo-5,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1cc(OC)c2c(c1)C(Br)OC2=O
InChIInChI=1S/C10H9BrO4/c1-13-5-3-6-8(7(4-5)14-2)10(12)15-9(6)11/h3-4,9H,1-2H3
InChIKeyUEANVYZMYSQZEY-UHFFFAOYSA-N
XLogP2.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.08
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-bromo-5,7-dimethoxy-3H-2-benzofuran-1-one?
The IUPAC name of 3-bromo-5,7-dimethoxy-3H-2-benzofuran-1-one (CID 20571343) is 3-bromo-5,7-dimethoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-bromo-5,7-dimethoxy-3H-2-benzofuran-1-one?
The canonical SMILES for 3-bromo-5,7-dimethoxy-3H-2-benzofuran-1-one is COc1cc(OC)c2c(c1)C(Br)OC2=O.
What is the InChIKey of 3-bromo-5,7-dimethoxy-3H-2-benzofuran-1-one?
The InChIKey is UEANVYZMYSQZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO4/c1-13-5-3-6-8(7(4-5)14-2)10(12)15-9(6)11/h3-4,9H,1-2H3.
What are the key properties of 3-bromo-5,7-dimethoxy-3H-2-benzofuran-1-one?
3-bromo-5,7-dimethoxy-3H-2-benzofuran-1-one has a molecular weight of 273.08 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5,7-dimethoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 20571343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).