3-formyl-1-benzofuran-5-carboxylic acid

C10H6O4 — CID 82404275

IUPAC3-formyl-1-benzofuran-5-carboxylic acid
SMILESO=Cc1coc2ccc(C(=O)O)cc12
InChIInChI=1S/C10H6O4/c11-4-7-5-14-9-2-1-6(10(12)13)3-8(7)9/h1-5H,(H,12,13)
InChIKeyZBJDJLKDRLNYNU-UHFFFAOYSA-N
MW190.15 g/mol
LogP1.94
Rot. Bonds2

About 3-formyl-1-benzofuran-5-carboxylic acid

3-formyl-1-benzofuran-5-carboxylic acid (PubChem CID 82404275) has the molecular formula C10H6O4 and a molecular weight of 190.15 g/mol. Its IUPAC name is 3-formyl-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name3-formyl-1-benzofuran-5-carboxylic acid
PubChem CID82404275
Molecular FormulaC10H6O4
Molecular Weight190.15 g/mol
Exact Mass190.03
IUPAC Name3-formyl-1-benzofuran-5-carboxylic acid
SMILESO=Cc1coc2ccc(C(=O)O)cc12
InChIInChI=1S/C10H6O4/c11-4-7-5-14-9-2-1-6(10(12)13)3-8(7)9/h1-5H,(H,12,13)
InChIKeyZBJDJLKDRLNYNU-UHFFFAOYSA-N
XLogP1.94
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.15
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-1-benzofuran-3-carbaldehyde
CID 25129802
5-methoxy-1-benzofuran-3-carbaldehyde
CID 25131833
4-carboxy-2-formylphenolate
CID 54710110
3-(piperidin-1-ylmethyl)-1-benzofuran-5-carboxylic acid
CID 117174366
3-(morpholin-4-ylmethyl)-1-benzofuran-5-carboxylic acid
CID 117174369
3-methyl-1-benzofuran-6-carboxylic acid
CID 69362460
3-(2-acetamidoethyl)-1-benzofuran-5-carboxylic acid
CID 69410961
6-fluoro-1-benzofuran-3-carbaldehyde
CID 82414998
6-(3-hydroxyprop-1-enyl)-4-oxochromene-3-carbaldehyde
CID 169454156
(E)-3-(5-methyl-1-benzofuran-3-yl)-1-phenylprop-2-en-1-one
CID 135057388
3-(ethylaminomethyl)-1-benzofuran-6-carboxylic acid
CID 117177757
3-[(2-methylphenoxy)methyl]-1-benzofuran-5-carboxylic acid
CID 117174375

Frequently Asked Questions

What is the IUPAC name of 3-formyl-1-benzofuran-5-carboxylic acid?
The IUPAC name of 3-formyl-1-benzofuran-5-carboxylic acid (CID 82404275) is 3-formyl-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for 3-formyl-1-benzofuran-5-carboxylic acid?
The canonical SMILES for 3-formyl-1-benzofuran-5-carboxylic acid is O=Cc1coc2ccc(C(=O)O)cc12.
What is the InChIKey of 3-formyl-1-benzofuran-5-carboxylic acid?
The InChIKey is ZBJDJLKDRLNYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6O4/c11-4-7-5-14-9-2-1-6(10(12)13)3-8(7)9/h1-5H,(H,12,13).
What are the key properties of 3-formyl-1-benzofuran-5-carboxylic acid?
3-formyl-1-benzofuran-5-carboxylic acid has a molecular weight of 190.15 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 82404275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).