5,7a-dihydro-1-benzofuran-2,3-dione

C8H6O3 — CID 91569581

IUPAC5,7a-dihydro-1-benzofuran-2,3-dione
SMILESO=C1OC2C=CCC=C2C1=O
InChIInChI=1S/C8H6O3/c9-7-5-3-1-2-4-6(5)11-8(7)10/h2-4,6H,1H2
InChIKeyOKSVQNBTGYTVRE-UHFFFAOYSA-N
MW150.13 g/mol
LogP0.37
Rot. Bonds

About 5,7a-dihydro-1-benzofuran-2,3-dione

5,7a-dihydro-1-benzofuran-2,3-dione (PubChem CID 91569581) has the molecular formula C8H6O3 and a molecular weight of 150.13 g/mol. Its IUPAC name is 5,7a-dihydro-1-benzofuran-2,3-dione.

Molecular Properties

Compound Name5,7a-dihydro-1-benzofuran-2,3-dione
PubChem CID91569581
Molecular FormulaC8H6O3
Molecular Weight150.13 g/mol
Exact Mass150.03
IUPAC Name5,7a-dihydro-1-benzofuran-2,3-dione
SMILESO=C1OC2C=CCC=C2C1=O
InChIInChI=1S/C8H6O3/c9-7-5-3-1-2-4-6(5)11-8(7)10/h2-4,6H,1H2
InChIKeyOKSVQNBTGYTVRE-UHFFFAOYSA-N
XLogP0.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.13
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7a-dihydro-1-benzofuran-2,3-dione?
The IUPAC name of 5,7a-dihydro-1-benzofuran-2,3-dione (CID 91569581) is 5,7a-dihydro-1-benzofuran-2,3-dione.
What is the SMILES notation for 5,7a-dihydro-1-benzofuran-2,3-dione?
The canonical SMILES for 5,7a-dihydro-1-benzofuran-2,3-dione is O=C1OC2C=CCC=C2C1=O.
What is the InChIKey of 5,7a-dihydro-1-benzofuran-2,3-dione?
The InChIKey is OKSVQNBTGYTVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O3/c9-7-5-3-1-2-4-6(5)11-8(7)10/h2-4,6H,1H2.
What are the key properties of 5,7a-dihydro-1-benzofuran-2,3-dione?
5,7a-dihydro-1-benzofuran-2,3-dione has a molecular weight of 150.13 g/mol, XLogP of 0.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7a-dihydro-1-benzofuran-2,3-dione is sourced from PubChem (CID 91569581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).