3-formylfuran-2-carboxylic acid

C6H4O4 — CID 16740249

IUPAC3-formylfuran-2-carboxylic acid
SMILESO=Cc1ccoc1C(=O)O
InChIInChI=1S/C6H4O4/c7-3-4-1-2-10-5(4)6(8)9/h1-3H,(H,8,9)
InChIKeyICRNLRSCBXVFAL-UHFFFAOYSA-N
MW140.09 g/mol
LogP0.79
Rot. Bonds2

About 3-formylfuran-2-carboxylic acid

3-formylfuran-2-carboxylic acid (PubChem CID 16740249) has the molecular formula C6H4O4 and a molecular weight of 140.09 g/mol. Its IUPAC name is 3-formylfuran-2-carboxylic acid.

Molecular Properties

Compound Name3-formylfuran-2-carboxylic acid
PubChem CID16740249
Molecular FormulaC6H4O4
Molecular Weight140.09 g/mol
Exact Mass140.01
IUPAC Name3-formylfuran-2-carboxylic acid
SMILESO=Cc1ccoc1C(=O)O
InChIInChI=1S/C6H4O4/c7-3-4-1-2-10-5(4)6(8)9/h1-3H,(H,8,9)
InChIKeyICRNLRSCBXVFAL-UHFFFAOYSA-N
XLogP0.79
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.09
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-formylfuran-2-carboxylic acid?
The IUPAC name of 3-formylfuran-2-carboxylic acid (CID 16740249) is 3-formylfuran-2-carboxylic acid.
What is the SMILES notation for 3-formylfuran-2-carboxylic acid?
The canonical SMILES for 3-formylfuran-2-carboxylic acid is O=Cc1ccoc1C(=O)O.
What is the InChIKey of 3-formylfuran-2-carboxylic acid?
The InChIKey is ICRNLRSCBXVFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O4/c7-3-4-1-2-10-5(4)6(8)9/h1-3H,(H,8,9).
What are the key properties of 3-formylfuran-2-carboxylic acid?
3-formylfuran-2-carboxylic acid has a molecular weight of 140.09 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formylfuran-2-carboxylic acid is sourced from PubChem (CID 16740249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).