1-benzofuran-2-carboxylic acid

C9H6O3 — CID 10331

IUPAC1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2ccccc2o1
InChIInChI=1S/C9H6O3/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11)
InChIKeyOFFSPAZVIVZPHU-UHFFFAOYSA-N
MW162.14 g/mol
LogP2.13
Rot. Bonds1

About 1-benzofuran-2-carboxylic acid

1-benzofuran-2-carboxylic acid (PubChem CID 10331) has the molecular formula C9H6O3 and a molecular weight of 162.14 g/mol. Its IUPAC name is 1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name1-benzofuran-2-carboxylic acid
PubChem CID10331
Molecular FormulaC9H6O3
Molecular Weight162.14 g/mol
Exact Mass162.03
IUPAC Name1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2ccccc2o1
InChIInChI=1S/C9H6O3/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11)
InChIKeyOFFSPAZVIVZPHU-UHFFFAOYSA-N
XLogP2.13
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.14
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-carboxylic acid?
The IUPAC name of 1-benzofuran-2-carboxylic acid (CID 10331) is 1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 1-benzofuran-2-carboxylic acid?
The canonical SMILES for 1-benzofuran-2-carboxylic acid is O=C(O)c1cc2ccccc2o1.
What is the InChIKey of 1-benzofuran-2-carboxylic acid?
The InChIKey is OFFSPAZVIVZPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O3/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11).
What are the key properties of 1-benzofuran-2-carboxylic acid?
1-benzofuran-2-carboxylic acid has a molecular weight of 162.14 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 10331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).