2-(5-bromo-6-methoxy-3-oxo-1-benzofuran-2-yl)-2-oxoacetaldehyde

C11H7BrO5 — CID 170971957

IUPAC2-(5-bromo-6-methoxy-3-oxo-1-benzofuran-2-yl)-2-oxoacetaldehyde
SMILESCOc1cc2c(cc1Br)C(=O)C(C(=O)C=O)O2
InChIInChI=1S/C11H7BrO5/c1-16-9-3-8-5(2-6(9)12)10(15)11(17-8)7(14)4-13/h2-4,11H,1H3
InChIKeyGHZALLQMHGBWPU-UHFFFAOYSA-N
MW299.08 g/mol
LogP1.17
Rot. Bonds3

About 2-(5-bromo-6-methoxy-3-oxo-1-benzofuran-2-yl)-2-oxoacetaldehyde

2-(5-bromo-6-methoxy-3-oxo-1-benzofuran-2-yl)-2-oxoacetaldehyde (PubChem CID 170971957) has the molecular formula C11H7BrO5 and a molecular weight of 299.08 g/mol. Its IUPAC name is 2-(5-bromo-6-methoxy-3-oxo-1-benzofuran-2-yl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(5-bromo-6-methoxy-3-oxo-1-benzofuran-2-yl)-2-oxoacetaldehyde
PubChem CID170971957
Molecular FormulaC11H7BrO5
Molecular Weight299.08 g/mol
Exact Mass297.95
IUPAC Name2-(5-bromo-6-methoxy-3-oxo-1-benzofuran-2-yl)-2-oxoacetaldehyde
SMILESCOc1cc2c(cc1Br)C(=O)C(C(=O)C=O)O2
InChIInChI=1S/C11H7BrO5/c1-16-9-3-8-5(2-6(9)12)10(15)11(17-8)7(14)4-13/h2-4,11H,1H3
InChIKeyGHZALLQMHGBWPU-UHFFFAOYSA-N
XLogP1.17
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.08
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-6-methoxy-3-oxo-1-benzofuran-2-yl)-2-oxoacetaldehyde?
The IUPAC name of 2-(5-bromo-6-methoxy-3-oxo-1-benzofuran-2-yl)-2-oxoacetaldehyde (CID 170971957) is 2-(5-bromo-6-methoxy-3-oxo-1-benzofuran-2-yl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(5-bromo-6-methoxy-3-oxo-1-benzofuran-2-yl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(5-bromo-6-methoxy-3-oxo-1-benzofuran-2-yl)-2-oxoacetaldehyde is COc1cc2c(cc1Br)C(=O)C(C(=O)C=O)O2.
What is the InChIKey of 2-(5-bromo-6-methoxy-3-oxo-1-benzofuran-2-yl)-2-oxoacetaldehyde?
The InChIKey is GHZALLQMHGBWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrO5/c1-16-9-3-8-5(2-6(9)12)10(15)11(17-8)7(14)4-13/h2-4,11H,1H3.
What are the key properties of 2-(5-bromo-6-methoxy-3-oxo-1-benzofuran-2-yl)-2-oxoacetaldehyde?
2-(5-bromo-6-methoxy-3-oxo-1-benzofuran-2-yl)-2-oxoacetaldehyde has a molecular weight of 299.08 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-6-methoxy-3-oxo-1-benzofuran-2-yl)-2-oxoacetaldehyde is sourced from PubChem (CID 170971957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).