7-oxabicyclo[4.1.0]heptane-2,3-dione

C6H6O3 — CID 19417833

IUPAC7-oxabicyclo[4.1.0]heptane-2,3-dione
SMILESO=C1CCC2OC2C1=O
InChIInChI=1S/C6H6O3/c7-3-1-2-4-6(9-4)5(3)8/h4,6H,1-2H2
InChIKeyFHFGHTKTEOLKKI-UHFFFAOYSA-N
MW126.11 g/mol
LogP-0.31
Rot. Bonds

About 7-oxabicyclo[4.1.0]heptane-2,3-dione

7-oxabicyclo[4.1.0]heptane-2,3-dione (PubChem CID 19417833) has the molecular formula C6H6O3 and a molecular weight of 126.11 g/mol. Its IUPAC name is 7-oxabicyclo[4.1.0]heptane-2,3-dione.

Molecular Properties

Compound Name7-oxabicyclo[4.1.0]heptane-2,3-dione
PubChem CID19417833
Molecular FormulaC6H6O3
Molecular Weight126.11 g/mol
Exact Mass126.03
IUPAC Name7-oxabicyclo[4.1.0]heptane-2,3-dione
SMILESO=C1CCC2OC2C1=O
InChIInChI=1S/C6H6O3/c7-3-1-2-4-6(9-4)5(3)8/h4,6H,1-2H2
InChIKeyFHFGHTKTEOLKKI-UHFFFAOYSA-N
XLogP-0.31
TPSA46.67 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 ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-oxabicyclo[4.1.0]heptane-2,3-dione?
The IUPAC name of 7-oxabicyclo[4.1.0]heptane-2,3-dione (CID 19417833) is 7-oxabicyclo[4.1.0]heptane-2,3-dione.
What is the SMILES notation for 7-oxabicyclo[4.1.0]heptane-2,3-dione?
The canonical SMILES for 7-oxabicyclo[4.1.0]heptane-2,3-dione is O=C1CCC2OC2C1=O.
What is the InChIKey of 7-oxabicyclo[4.1.0]heptane-2,3-dione?
The InChIKey is FHFGHTKTEOLKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3/c7-3-1-2-4-6(9-4)5(3)8/h4,6H,1-2H2.
What are the key properties of 7-oxabicyclo[4.1.0]heptane-2,3-dione?
7-oxabicyclo[4.1.0]heptane-2,3-dione has a molecular weight of 126.11 g/mol, XLogP of -0.31, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[4.1.0]heptane-2,3-dione is sourced from PubChem (CID 19417833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).