3-Oxofuran-2-carbaldehyde

C5H4O3 — CID 87574666

IUPAC3-oxofuran-2-carbaldehyde
SMILESC1=COC(C1=O)C=O
InChIInChI=1S/C5H4O3/c6-3-5-4(7)1-2-8-5/h1-3,5H
InChIKeyHPGGHRRGCJTYON-UHFFFAOYSA-N
MW112.08 g/mol
LogP-0.20
Rot. Bonds1

About 3-Oxofuran-2-carbaldehyde

3-Oxofuran-2-carbaldehyde (PubChem CID 87574666) has the molecular formula C5H4O3 and a molecular weight of 112.08 g/mol. Its IUPAC name is 3-oxofuran-2-carbaldehyde.

Molecular Properties

Compound Name3-Oxofuran-2-carbaldehyde
PubChem CID87574666
Molecular FormulaC5H4O3
Molecular Weight112.08 g/mol
Exact Mass112.02
IUPAC Name3-oxofuran-2-carbaldehyde
SMILESC1=COC(C1=O)C=O
InChIInChI=1S/C5H4O3/c6-3-5-4(7)1-2-8-5/h1-3,5H
InChIKeyHPGGHRRGCJTYON-UHFFFAOYSA-N
XLogP-0.20
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity148

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.08
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-Oxofuran-2-carbaldehyde?
The IUPAC name of 3-Oxofuran-2-carbaldehyde (CID 87574666) is 3-oxofuran-2-carbaldehyde.
What is the SMILES notation for 3-Oxofuran-2-carbaldehyde?
The canonical SMILES for 3-Oxofuran-2-carbaldehyde is C1=COC(C1=O)C=O.
What is the InChIKey of 3-Oxofuran-2-carbaldehyde?
The InChIKey is HPGGHRRGCJTYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4O3/c6-3-5-4(7)1-2-8-5/h1-3,5H.
What are the key properties of 3-Oxofuran-2-carbaldehyde?
3-Oxofuran-2-carbaldehyde has a molecular weight of 112.08 g/mol, XLogP of -0.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Oxofuran-2-carbaldehyde is sourced from PubChem (CID 87574666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).