2-benzofuran-1-carboxylic acid

C9H6O3 — CID 790179

IUPAC2-benzofuran-1-carboxylic acid
SMILESO=C(O)c1occ2ccccc12
InChIInChI=1S/C9H6O3/c10-9(11)8-7-4-2-1-3-6(7)5-12-8/h1-5H,(H,10,11)
InChIKeyIAXHJVPHUODTTC-UHFFFAOYSA-N
MW162.14 g/mol
LogP2.13
Rot. Bonds1

About 2-benzofuran-1-carboxylic acid

2-benzofuran-1-carboxylic acid (PubChem CID 790179) has the molecular formula C9H6O3 and a molecular weight of 162.14 g/mol. Its IUPAC name is 2-benzofuran-1-carboxylic acid.

Molecular Properties

Compound Name2-benzofuran-1-carboxylic acid
PubChem CID790179
Molecular FormulaC9H6O3
Molecular Weight162.14 g/mol
Exact Mass162.03
IUPAC Name2-benzofuran-1-carboxylic acid
SMILESO=C(O)c1occ2ccccc12
InChIInChI=1S/C9H6O3/c10-9(11)8-7-4-2-1-3-6(7)5-12-8/h1-5H,(H,10,11)
InChIKeyIAXHJVPHUODTTC-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 2-benzofuran-1-carboxylic acid?
The IUPAC name of 2-benzofuran-1-carboxylic acid (CID 790179) is 2-benzofuran-1-carboxylic acid.
What is the SMILES notation for 2-benzofuran-1-carboxylic acid?
The canonical SMILES for 2-benzofuran-1-carboxylic acid is O=C(O)c1occ2ccccc12.
What is the InChIKey of 2-benzofuran-1-carboxylic acid?
The InChIKey is IAXHJVPHUODTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O3/c10-9(11)8-7-4-2-1-3-6(7)5-12-8/h1-5H,(H,10,11).
What are the key properties of 2-benzofuran-1-carboxylic acid?
2-benzofuran-1-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 2-benzofuran-1-carboxylic acid is sourced from PubChem (CID 790179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).