3H-dioxocin-6-one

C6H6O3 — CID 91443861

IUPAC3H-dioxocin-6-one
SMILESO=C1C=CCOOC=C1
InChIInChI=1S/C6H6O3/c7-6-2-1-4-8-9-5-3-6/h1-3,5H,4H2
InChIKeyFITDWDTUQVYTIM-UHFFFAOYSA-N
MW126.11 g/mol
LogP0.59
Rot. Bonds

About 3H-dioxocin-6-one

3H-dioxocin-6-one (PubChem CID 91443861) has the molecular formula C6H6O3 and a molecular weight of 126.11 g/mol. Its IUPAC name is 3H-dioxocin-6-one.

Molecular Properties

Compound Name3H-dioxocin-6-one
PubChem CID91443861
Molecular FormulaC6H6O3
Molecular Weight126.11 g/mol
Exact Mass126.03
IUPAC Name3H-dioxocin-6-one
SMILESO=C1C=CCOOC=C1
InChIInChI=1S/C6H6O3/c7-6-2-1-4-8-9-5-3-6/h1-3,5H,4H2
InChIKeyFITDWDTUQVYTIM-UHFFFAOYSA-N
XLogP0.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 50.59
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 3H-dioxocin-6-one?
The IUPAC name of 3H-dioxocin-6-one (CID 91443861) is 3H-dioxocin-6-one.
What is the SMILES notation for 3H-dioxocin-6-one?
The canonical SMILES for 3H-dioxocin-6-one is O=C1C=CCOOC=C1.
What is the InChIKey of 3H-dioxocin-6-one?
The InChIKey is FITDWDTUQVYTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3/c7-6-2-1-4-8-9-5-3-6/h1-3,5H,4H2.
What are the key properties of 3H-dioxocin-6-one?
3H-dioxocin-6-one has a molecular weight of 126.11 g/mol, XLogP of 0.59, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-dioxocin-6-one is sourced from PubChem (CID 91443861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).