pyran-2,4-dione

C5H4O3 — CID 10176117

IUPACpyran-2,4-dione
SMILESO=C1C=COC(=O)C1
InChIInChI=1S/C5H4O3/c6-4-1-2-8-5(7)3-4/h1-2H,3H2
InChIKeyMERGMNQXULKBCH-UHFFFAOYSA-N
MW112.08 g/mol
LogP0.02
Rot. Bonds

About pyran-2,4-dione

pyran-2,4-dione (PubChem CID 10176117) has the molecular formula C5H4O3 and a molecular weight of 112.08 g/mol. Its IUPAC name is pyran-2,4-dione.

Molecular Properties

Compound Namepyran-2,4-dione
PubChem CID10176117
Molecular FormulaC5H4O3
Molecular Weight112.08 g/mol
Exact Mass112.02
IUPAC Namepyran-2,4-dione
SMILESO=C1C=COC(=O)C1
InChIInChI=1S/C5H4O3/c6-4-1-2-8-5(7)3-4/h1-2H,3H2
InChIKeyMERGMNQXULKBCH-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 pyran-2,4-dione?
The IUPAC name of pyran-2,4-dione (CID 10176117) is pyran-2,4-dione.
What is the SMILES notation for pyran-2,4-dione?
The canonical SMILES for pyran-2,4-dione is O=C1C=COC(=O)C1.
What is the InChIKey of pyran-2,4-dione?
The InChIKey is MERGMNQXULKBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4O3/c6-4-1-2-8-5(7)3-4/h1-2H,3H2.
What are the key properties of pyran-2,4-dione?
pyran-2,4-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 pyran-2,4-dione is sourced from PubChem (CID 10176117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).