2-benzofuran-1,3-dione

C24H12O9 — CID 163894732

IUPAC2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2ccccc21.O=C1OC(=O)c2ccccc21.O=C1OC(=O)c2ccccc21
InChIInChI=1S/3C8H4O3/c3*9-7-5-3-1-2-4-6(5)8(10)11-7/h3*1-4H
InChIKeyQEQCJYGLEZQLDC-UHFFFAOYSA-N
MW444.35 g/mol
LogP2.99
Rot. Bonds

About 2-benzofuran-1,3-dione

2-benzofuran-1,3-dione (PubChem CID 163894732) has the molecular formula C24H12O9 and a molecular weight of 444.35 g/mol. Its IUPAC name is 2-benzofuran-1,3-dione.

Molecular Properties

Compound Name2-benzofuran-1,3-dione
PubChem CID163894732
Molecular FormulaC24H12O9
Molecular Weight444.35 g/mol
Exact Mass444.05
IUPAC Name2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2ccccc21.O=C1OC(=O)c2ccccc21.O=C1OC(=O)c2ccccc21
InChIInChI=1S/3C8H4O3/c3*9-7-5-3-1-2-4-6(5)8(10)11-7/h3*1-4H
InChIKeyQEQCJYGLEZQLDC-UHFFFAOYSA-N
XLogP2.99
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.35
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-benzofuran-1,3-dione
CID 123741998
bis(2-benzofuran-1,3-dione);ethane
CID 143680396
2-benzofuran-1,3-dione;ethane;molecular iodine
CID 160781594
CID 87935990
CID 87935990
2-benzofuran-1,3-dione;ethane;propane
CID 91608967
2-benzofuran-1,3-dione;urea
CID 87353578
benzene;bis(2-benzofuran-1,3-dione);propane
CID 157076955
azane;2-benzofuran-1,3-dione;butane
CID 173276940
benzene;2-benzofuran-1,3-dione;ethane;propane
CID 158385205
4-methylideneisochromene-1,3-dione
CID 134863782
2-benzofuran-1,3-dione;ethane;methane;propane
CID 159420512
2-benzofuran-1,3-dione;oxolane
CID 158210256

Frequently Asked Questions

What is the IUPAC name of 2-benzofuran-1,3-dione?
The IUPAC name of 2-benzofuran-1,3-dione (CID 163894732) 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=C1OC(=O)c2ccccc21.O=C1OC(=O)c2ccccc21.O=C1OC(=O)c2ccccc21.
What is the InChIKey of 2-benzofuran-1,3-dione?
The InChIKey is QEQCJYGLEZQLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/3C8H4O3/c3*9-7-5-3-1-2-4-6(5)8(10)11-7/h3*1-4H.
What are the key properties of 2-benzofuran-1,3-dione?
2-benzofuran-1,3-dione has a molecular weight of 444.35 g/mol, XLogP of 2.99, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzofuran-1,3-dione is sourced from PubChem (CID 163894732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).