6-(2,5-dioxooxolan-3-yl)-4-methyl-2-benzofuran-1,3-dione

C13H8O6 — CID 20593140

IUPAC6-(2,5-dioxooxolan-3-yl)-4-methyl-2-benzofuran-1,3-dione
SMILESCc1cc(C2CC(=O)OC2=O)cc2c1C(=O)OC2=O
InChIInChI=1S/C13H8O6/c1-5-2-6(7-4-9(14)18-11(7)15)3-8-10(5)13(17)19-12(8)16/h2-3,7H,4H2,1H3
InChIKeyNHPWJDMDXPLXAA-UHFFFAOYSA-N
MW260.20 g/mol
LogP0.86
Rot. Bonds1

About 6-(2,5-dioxooxolan-3-yl)-4-methyl-2-benzofuran-1,3-dione

6-(2,5-dioxooxolan-3-yl)-4-methyl-2-benzofuran-1,3-dione (PubChem CID 20593140) has the molecular formula C13H8O6 and a molecular weight of 260.20 g/mol. Its IUPAC name is 6-(2,5-dioxooxolan-3-yl)-4-methyl-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name6-(2,5-dioxooxolan-3-yl)-4-methyl-2-benzofuran-1,3-dione
PubChem CID20593140
Molecular FormulaC13H8O6
Molecular Weight260.20 g/mol
Exact Mass260.03
IUPAC Name6-(2,5-dioxooxolan-3-yl)-4-methyl-2-benzofuran-1,3-dione
SMILESCc1cc(C2CC(=O)OC2=O)cc2c1C(=O)OC2=O
InChIInChI=1S/C13H8O6/c1-5-2-6(7-4-9(14)18-11(7)15)3-8-10(5)13(17)19-12(8)16/h2-3,7H,4H2,1H3
InChIKeyNHPWJDMDXPLXAA-UHFFFAOYSA-N
XLogP0.86
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 6-(2,5-dioxooxolan-3-yl)-4-methyl-2-benzofuran-1,3-dione?
The IUPAC name of 6-(2,5-dioxooxolan-3-yl)-4-methyl-2-benzofuran-1,3-dione (CID 20593140) is 6-(2,5-dioxooxolan-3-yl)-4-methyl-2-benzofuran-1,3-dione.
What is the SMILES notation for 6-(2,5-dioxooxolan-3-yl)-4-methyl-2-benzofuran-1,3-dione?
The canonical SMILES for 6-(2,5-dioxooxolan-3-yl)-4-methyl-2-benzofuran-1,3-dione is Cc1cc(C2CC(=O)OC2=O)cc2c1C(=O)OC2=O.
What is the InChIKey of 6-(2,5-dioxooxolan-3-yl)-4-methyl-2-benzofuran-1,3-dione?
The InChIKey is NHPWJDMDXPLXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O6/c1-5-2-6(7-4-9(14)18-11(7)15)3-8-10(5)13(17)19-12(8)16/h2-3,7H,4H2,1H3.
What are the key properties of 6-(2,5-dioxooxolan-3-yl)-4-methyl-2-benzofuran-1,3-dione?
6-(2,5-dioxooxolan-3-yl)-4-methyl-2-benzofuran-1,3-dione has a molecular weight of 260.20 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dioxooxolan-3-yl)-4-methyl-2-benzofuran-1,3-dione is sourced from PubChem (CID 20593140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).