2-benzofuran-1,3-dione

C8H4O3 — CID 123741998

IUPAC2-benzofuran-1,3-dione
SMILESO=[13C]1O[13C](=O)[13c]2[13cH][13cH]cc[13c]21
InChIInChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H/i1+1,3+1,5+1,6+1,7+1,8+1
InChIKeyLGRFSURHDFAFJT-AMPMUIAWSA-N
MW154.07 g/mol
LogP1.00
Rot. Bonds

About 2-benzofuran-1,3-dione

2-benzofuran-1,3-dione (PubChem CID 123741998) has the molecular formula C8H4O3 and a molecular weight of 154.07 g/mol. Its IUPAC name is 2-benzofuran-1,3-dione.

Molecular Properties

Compound Name2-benzofuran-1,3-dione
PubChem CID123741998
Molecular FormulaC8H4O3
Molecular Weight154.07 g/mol
Exact Mass154.04
IUPAC Name2-benzofuran-1,3-dione
SMILESO=[13C]1O[13C](=O)[13c]2[13cH][13cH]cc[13c]21
InChIInChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H/i1+1,3+1,5+1,6+1,7+1,8+1
InChIKeyLGRFSURHDFAFJT-AMPMUIAWSA-N
XLogP1.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.07
LogP ≤ 51.00
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 2-benzofuran-1,3-dione?
The IUPAC name of 2-benzofuran-1,3-dione (CID 123741998) is 2-benzofuran-1,3-dione.
What is the SMILES notation for 2-benzofuran-1,3-dione?
The canonical SMILES for 2-benzofuran-1,3-dione is O=[13C]1O[13C](=O)[13c]2[13cH][13cH]cc[13c]21.
What is the InChIKey of 2-benzofuran-1,3-dione?
The InChIKey is LGRFSURHDFAFJT-AMPMUIAWSA-N. The full InChI is InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H/i1+1,3+1,5+1,6+1,7+1,8+1.
What are the key properties of 2-benzofuran-1,3-dione?
2-benzofuran-1,3-dione has a molecular weight of 154.07 g/mol, XLogP of 1.00, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzofuran-1,3-dione is sourced from PubChem (CID 123741998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).