4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylic acid

C9H8O4 — CID 713937

IUPAC4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylic acid
SMILESO=C(O)c1coc2c1C(=O)CCC2
InChIInChI=1S/C9H8O4/c10-6-2-1-3-7-8(6)5(4-13-7)9(11)12/h4H,1-3H2,(H,11,12)
InChIKeyFABBWECRHZNMDQ-UHFFFAOYSA-N
MW180.16 g/mol
LogP1.50
Rot. Bonds1

About 4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylic acid

4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylic acid (PubChem CID 713937) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is 4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylic acid
PubChem CID713937
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylic acid
SMILESO=C(O)c1coc2c1C(=O)CCC2
InChIInChI=1S/C9H8O4/c10-6-2-1-3-7-8(6)5(4-13-7)9(11)12/h4H,1-3H2,(H,11,12)
InChIKeyFABBWECRHZNMDQ-UHFFFAOYSA-N
XLogP1.50
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylic acid?
The IUPAC name of 4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylic acid (CID 713937) is 4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylic acid is O=C(O)c1coc2c1C(=O)CCC2.
What is the InChIKey of 4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylic acid?
The InChIKey is FABBWECRHZNMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c10-6-2-1-3-7-8(6)5(4-13-7)9(11)12/h4H,1-3H2,(H,11,12).
What are the key properties of 4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylic acid?
4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylic acid has a molecular weight of 180.16 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 713937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).