2-(3-bromo-1-benzofuran-7-yl)-2-oxoacetic acid

C10H5BrO4 — CID 117425735

IUPAC2-(3-bromo-1-benzofuran-7-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1cccc2c(Br)coc12
InChIInChI=1S/C10H5BrO4/c11-7-4-15-9-5(7)2-1-3-6(9)8(12)10(13)14/h1-4H,(H,13,14)
InChIKeyPYKWYJVJWYWBBJ-UHFFFAOYSA-N
MW269.05 g/mol
LogP2.46
Rot. Bonds2

About 2-(3-bromo-1-benzofuran-7-yl)-2-oxoacetic acid

2-(3-bromo-1-benzofuran-7-yl)-2-oxoacetic acid (PubChem CID 117425735) has the molecular formula C10H5BrO4 and a molecular weight of 269.05 g/mol. Its IUPAC name is 2-(3-bromo-1-benzofuran-7-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(3-bromo-1-benzofuran-7-yl)-2-oxoacetic acid
PubChem CID117425735
Molecular FormulaC10H5BrO4
Molecular Weight269.05 g/mol
Exact Mass267.94
IUPAC Name2-(3-bromo-1-benzofuran-7-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1cccc2c(Br)coc12
InChIInChI=1S/C10H5BrO4/c11-7-4-15-9-5(7)2-1-3-6(9)8(12)10(13)14/h1-4H,(H,13,14)
InChIKeyPYKWYJVJWYWBBJ-UHFFFAOYSA-N
XLogP2.46
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.05
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-1-benzofuran-7-yl)-2-oxoacetic acid?
The IUPAC name of 2-(3-bromo-1-benzofuran-7-yl)-2-oxoacetic acid (CID 117425735) is 2-(3-bromo-1-benzofuran-7-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(3-bromo-1-benzofuran-7-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(3-bromo-1-benzofuran-7-yl)-2-oxoacetic acid is O=C(O)C(=O)c1cccc2c(Br)coc12.
What is the InChIKey of 2-(3-bromo-1-benzofuran-7-yl)-2-oxoacetic acid?
The InChIKey is PYKWYJVJWYWBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrO4/c11-7-4-15-9-5(7)2-1-3-6(9)8(12)10(13)14/h1-4H,(H,13,14).
What are the key properties of 2-(3-bromo-1-benzofuran-7-yl)-2-oxoacetic acid?
2-(3-bromo-1-benzofuran-7-yl)-2-oxoacetic acid has a molecular weight of 269.05 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-1-benzofuran-7-yl)-2-oxoacetic acid is sourced from PubChem (CID 117425735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).