3-methylfuran-2,5-dione

C5H4O3 — CID 12012

IUPAC3-methylfuran-2,5-dione
SMILESCC1=CC(=O)OC1=O
InChIInChI=1S/C5H4O3/c1-3-2-4(6)8-5(3)7/h2H,1H3
InChIKeyAYKYXWQEBUNJCN-UHFFFAOYSA-N
MW112.08 g/mol
LogP0.02
Rot. Bonds

About 3-methylfuran-2,5-dione

3-methylfuran-2,5-dione (PubChem CID 12012) has the molecular formula C5H4O3 and a molecular weight of 112.08 g/mol. Its IUPAC name is 3-methylfuran-2,5-dione.

Molecular Properties

Compound Name3-methylfuran-2,5-dione
PubChem CID12012
Molecular FormulaC5H4O3
Molecular Weight112.08 g/mol
Exact Mass112.02
IUPAC Name3-methylfuran-2,5-dione
SMILESCC1=CC(=O)OC1=O
InChIInChI=1S/C5H4O3/c1-3-2-4(6)8-5(3)7/h2H,1H3
InChIKeyAYKYXWQEBUNJCN-UHFFFAOYSA-N
XLogP0.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.08
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylfuran-2,5-dione?
The IUPAC name of 3-methylfuran-2,5-dione (CID 12012) is 3-methylfuran-2,5-dione.
What is the SMILES notation for 3-methylfuran-2,5-dione?
The canonical SMILES for 3-methylfuran-2,5-dione is CC1=CC(=O)OC1=O.
What is the InChIKey of 3-methylfuran-2,5-dione?
The InChIKey is AYKYXWQEBUNJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4O3/c1-3-2-4(6)8-5(3)7/h2H,1H3.
What are the key properties of 3-methylfuran-2,5-dione?
3-methylfuran-2,5-dione has a molecular weight of 112.08 g/mol, XLogP of 0.02, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylfuran-2,5-dione is sourced from PubChem (CID 12012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).