3-oxabicyclo[3.2.0]hept-1(5)-ene-2,4-dione

C6H4O3 — CID 18413762

IUPAC3-oxabicyclo[3.2.0]hept-1(5)-ene-2,4-dione
SMILESO=C1OC(=O)C2=C1CC2
InChIInChI=1S/C6H4O3/c7-5-3-1-2-4(3)6(8)9-5/h1-2H2
InChIKeyGESSCCPUQBUTFG-UHFFFAOYSA-N
MW124.09 g/mol
LogP0.16
Rot. Bonds

About 3-oxabicyclo[3.2.0]hept-1(5)-ene-2,4-dione

3-oxabicyclo[3.2.0]hept-1(5)-ene-2,4-dione (PubChem CID 18413762) has the molecular formula C6H4O3 and a molecular weight of 124.09 g/mol. Its IUPAC name is 3-oxabicyclo[3.2.0]hept-1(5)-ene-2,4-dione.

Molecular Properties

Compound Name3-oxabicyclo[3.2.0]hept-1(5)-ene-2,4-dione
PubChem CID18413762
Molecular FormulaC6H4O3
Molecular Weight124.09 g/mol
Exact Mass124.02
IUPAC Name3-oxabicyclo[3.2.0]hept-1(5)-ene-2,4-dione
SMILESO=C1OC(=O)C2=C1CC2
InChIInChI=1S/C6H4O3/c7-5-3-1-2-4(3)6(8)9-5/h1-2H2
InChIKeyGESSCCPUQBUTFG-UHFFFAOYSA-N
XLogP0.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.09
LogP ≤ 50.16
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-oxabicyclo[3.2.0]hept-1(5)-ene-2,4-dione?
The IUPAC name of 3-oxabicyclo[3.2.0]hept-1(5)-ene-2,4-dione (CID 18413762) is 3-oxabicyclo[3.2.0]hept-1(5)-ene-2,4-dione.
What is the SMILES notation for 3-oxabicyclo[3.2.0]hept-1(5)-ene-2,4-dione?
The canonical SMILES for 3-oxabicyclo[3.2.0]hept-1(5)-ene-2,4-dione is O=C1OC(=O)C2=C1CC2.
What is the InChIKey of 3-oxabicyclo[3.2.0]hept-1(5)-ene-2,4-dione?
The InChIKey is GESSCCPUQBUTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O3/c7-5-3-1-2-4(3)6(8)9-5/h1-2H2.
What are the key properties of 3-oxabicyclo[3.2.0]hept-1(5)-ene-2,4-dione?
3-oxabicyclo[3.2.0]hept-1(5)-ene-2,4-dione has a molecular weight of 124.09 g/mol, XLogP of 0.16, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxabicyclo[3.2.0]hept-1(5)-ene-2,4-dione is sourced from PubChem (CID 18413762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).