5-bromo-1-benzofuran-2-carboxylic acid

C9H5BrO3 — CID 735247

IUPAC5-bromo-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C9H5BrO3/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,(H,11,12)
InChIKeyQKUWZCOVKRUXKX-UHFFFAOYSA-N
MW241.04 g/mol
LogP2.89
Rot. Bonds1

About 5-bromo-1-benzofuran-2-carboxylic acid

5-bromo-1-benzofuran-2-carboxylic acid (PubChem CID 735247) has the molecular formula C9H5BrO3 and a molecular weight of 241.04 g/mol. Its IUPAC name is 5-bromo-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1-benzofuran-2-carboxylic acid
PubChem CID735247
Molecular FormulaC9H5BrO3
Molecular Weight241.04 g/mol
Exact Mass239.94
IUPAC Name5-bromo-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C9H5BrO3/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,(H,11,12)
InChIKeyQKUWZCOVKRUXKX-UHFFFAOYSA-N
XLogP2.89
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.04
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-bromo-1-benzofuran-2-carboxylic acid (CID 735247) is 5-bromo-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-bromo-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-bromo-1-benzofuran-2-carboxylic acid is O=C(O)c1cc2cc(Br)ccc2o1.
What is the InChIKey of 5-bromo-1-benzofuran-2-carboxylic acid?
The InChIKey is QKUWZCOVKRUXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrO3/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,(H,11,12).
What are the key properties of 5-bromo-1-benzofuran-2-carboxylic acid?
5-bromo-1-benzofuran-2-carboxylic acid has a molecular weight of 241.04 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 735247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).