6,7-dihydro-5H-1-benzofuran-3,4-dione

C8H8O3 — CID 908930

IUPAC6,7-dihydro-5H-1-benzofuran-3,4-dione
SMILESO=C1CCCC2=C1C(=O)CO2
InChIInChI=1S/C8H8O3/c9-5-2-1-3-7-8(5)6(10)4-11-7/h1-4H2
InChIKeyCUTDDLOXKCKTNE-UHFFFAOYSA-N
MW152.15 g/mol
LogP0.59
Rot. Bonds

About 6,7-dihydro-5H-1-benzofuran-3,4-dione

6,7-dihydro-5H-1-benzofuran-3,4-dione (PubChem CID 908930) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is 6,7-dihydro-5H-1-benzofuran-3,4-dione.

Molecular Properties

Compound Name6,7-dihydro-5H-1-benzofuran-3,4-dione
PubChem CID908930
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name6,7-dihydro-5H-1-benzofuran-3,4-dione
SMILESO=C1CCCC2=C1C(=O)CO2
InChIInChI=1S/C8H8O3/c9-5-2-1-3-7-8(5)6(10)4-11-7/h1-4H2
InChIKeyCUTDDLOXKCKTNE-UHFFFAOYSA-N
XLogP0.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dihydro-5H-1-benzofuran-3,4-dione?
The IUPAC name of 6,7-dihydro-5H-1-benzofuran-3,4-dione (CID 908930) is 6,7-dihydro-5H-1-benzofuran-3,4-dione.
What is the SMILES notation for 6,7-dihydro-5H-1-benzofuran-3,4-dione?
The canonical SMILES for 6,7-dihydro-5H-1-benzofuran-3,4-dione is O=C1CCCC2=C1C(=O)CO2.
What is the InChIKey of 6,7-dihydro-5H-1-benzofuran-3,4-dione?
The InChIKey is CUTDDLOXKCKTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3/c9-5-2-1-3-7-8(5)6(10)4-11-7/h1-4H2.
What are the key properties of 6,7-dihydro-5H-1-benzofuran-3,4-dione?
6,7-dihydro-5H-1-benzofuran-3,4-dione has a molecular weight of 152.15 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 6,7-dihydro-5H-1-benzofuran-3,4-dione is sourced from PubChem (CID 908930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).