6-bromo-1-benzofuran-3-carboxylic acid

C9H5BrO3 — CID 71743436

IUPAC6-bromo-1-benzofuran-3-carboxylic acid
SMILESO=C(O)c1coc2cc(Br)ccc12
InChIInChI=1S/C9H5BrO3/c10-5-1-2-6-7(9(11)12)4-13-8(6)3-5/h1-4H,(H,11,12)
InChIKeyNWNPYUMOFOZKJH-UHFFFAOYSA-N
MW241.04 g/mol
LogP2.89
Rot. Bonds1

About 6-bromo-1-benzofuran-3-carboxylic acid

6-bromo-1-benzofuran-3-carboxylic acid (PubChem CID 71743436) has the molecular formula C9H5BrO3 and a molecular weight of 241.04 g/mol. Its IUPAC name is 6-bromo-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-1-benzofuran-3-carboxylic acid
PubChem CID71743436
Molecular FormulaC9H5BrO3
Molecular Weight241.04 g/mol
Exact Mass239.94
IUPAC Name6-bromo-1-benzofuran-3-carboxylic acid
SMILESO=C(O)c1coc2cc(Br)ccc12
InChIInChI=1S/C9H5BrO3/c10-5-1-2-6-7(9(11)12)4-13-8(6)3-5/h1-4H,(H,11,12)
InChIKeyNWNPYUMOFOZKJH-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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Related Compounds

6-bromo-1-benzofuran-3-carboxamide
CID 119086109
6-bromo-4-oxochromene-3-carboxylic acid
CID 2756898
6-ethyl-1-benzofuran-3-carboxylic acid
CID 155722437
1-(6-bromo-1-benzofuran-3-yl)propan-2-one
CID 82623219
5,6-dimethyl-1-benzofuran-3-carboxylic acid
CID 75458261
bis(2-amino-5-bromobenzoic acid);cobalt
CID 5074264
bis(2-amino-5-bromobenzoic acid);nickel
CID 4112549
5-bromo-2-(4-bromo-2-carboxyphenoxy)benzoic acid
CID 54758731
CID 144689894
CID 144689894
6-(1-methoxypropan-2-yloxy)-1-benzofuran-3-carboxylic acid
CID 123770863
2,4-dibromobenzoic acid
CID 11896
5-bromo-2-(carboxymethyl)benzoic acid
CID 10634987

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-benzofuran-3-carboxylic acid?
The IUPAC name of 6-bromo-1-benzofuran-3-carboxylic acid (CID 71743436) is 6-bromo-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 6-bromo-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 6-bromo-1-benzofuran-3-carboxylic acid is O=C(O)c1coc2cc(Br)ccc12.
What is the InChIKey of 6-bromo-1-benzofuran-3-carboxylic acid?
The InChIKey is NWNPYUMOFOZKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrO3/c10-5-1-2-6-7(9(11)12)4-13-8(6)3-5/h1-4H,(H,11,12).
What are the key properties of 6-bromo-1-benzofuran-3-carboxylic acid?
6-bromo-1-benzofuran-3-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 6-bromo-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 71743436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).