1,2-dioxin-4-one

C4H4O3 — CID 21466998

IUPAC1,2-dioxin-4-one
SMILESO=C1C=COOC1
InChIInChI=1S/C4H4O3/c5-4-1-2-6-7-3-4/h1-2H,3H2
InChIKeyNWHKKDLPTKZXQK-UHFFFAOYSA-N
MW100.07 g/mol
LogP0.03
Rot. Bonds

About 1,2-dioxin-4-one

1,2-dioxin-4-one (PubChem CID 21466998) has the molecular formula C4H4O3 and a molecular weight of 100.07 g/mol. Its IUPAC name is 1,2-dioxin-4-one.

Molecular Properties

Compound Name1,2-dioxin-4-one
PubChem CID21466998
Molecular FormulaC4H4O3
Molecular Weight100.07 g/mol
Exact Mass100.02
IUPAC Name1,2-dioxin-4-one
SMILESO=C1C=COOC1
InChIInChI=1S/C4H4O3/c5-4-1-2-6-7-3-4/h1-2H,3H2
InChIKeyNWHKKDLPTKZXQK-UHFFFAOYSA-N
XLogP0.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.07
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dioxin-4-one?
The IUPAC name of 1,2-dioxin-4-one (CID 21466998) is 1,2-dioxin-4-one.
What is the SMILES notation for 1,2-dioxin-4-one?
The canonical SMILES for 1,2-dioxin-4-one is O=C1C=COOC1.
What is the InChIKey of 1,2-dioxin-4-one?
The InChIKey is NWHKKDLPTKZXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O3/c5-4-1-2-6-7-3-4/h1-2H,3H2.
What are the key properties of 1,2-dioxin-4-one?
1,2-dioxin-4-one has a molecular weight of 100.07 g/mol, XLogP of 0.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dioxin-4-one is sourced from PubChem (CID 21466998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).