5,6-diethyl-2-benzofuran-1,3-dione

C12H12O3 — CID 86603556

IUPAC5,6-diethyl-2-benzofuran-1,3-dione
SMILESCCc1cc2c(cc1CC)C(=O)OC2=O
InChIInChI=1S/C12H12O3/c1-3-7-5-9-10(6-8(7)4-2)12(14)15-11(9)13/h5-6H,3-4H2,1-2H3
InChIKeyAOAQTWFVCRFMNZ-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.12
Rot. Bonds2

About 5,6-diethyl-2-benzofuran-1,3-dione

5,6-diethyl-2-benzofuran-1,3-dione (PubChem CID 86603556) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 5,6-diethyl-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5,6-diethyl-2-benzofuran-1,3-dione
PubChem CID86603556
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name5,6-diethyl-2-benzofuran-1,3-dione
SMILESCCc1cc2c(cc1CC)C(=O)OC2=O
InChIInChI=1S/C12H12O3/c1-3-7-5-9-10(6-8(7)4-2)12(14)15-11(9)13/h5-6H,3-4H2,1-2H3
InChIKeyAOAQTWFVCRFMNZ-UHFFFAOYSA-N
XLogP2.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.12
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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Related Compounds

2,3-diethylbiphenylene
CID 134993289
benzene;bis(2-benzofuran-1,3-dione);propane
CID 157076955
2-benzofuran-1,3-dione;ethane;propane
CID 91608967
5-methyl-6-[(6-methyl-1-methylidene-3-oxo-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione
CID 54291085
6-octadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid
CID 54155638
6-hexadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid
CID 54131942
azane;2-benzofuran-1,3-dione;butane
CID 173276940
benzene;2-benzofuran-1,3-dione;ethane;propane
CID 158385205
2-benzofuran-1,3-dione;ethane;methane;propane
CID 159420512
5-butan-2-yloxy-2-benzofuran-1,3-dione
CID 139672180
5-(sulfanylmethyl)-2-benzofuran-1,3-dione
CID 175344523
1,3-dioxo-2-benzofuran-5-carboxylic acid;propane
CID 88813188

Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-2-benzofuran-1,3-dione?
The IUPAC name of 5,6-diethyl-2-benzofuran-1,3-dione (CID 86603556) is 5,6-diethyl-2-benzofuran-1,3-dione.
What is the SMILES notation for 5,6-diethyl-2-benzofuran-1,3-dione?
The canonical SMILES for 5,6-diethyl-2-benzofuran-1,3-dione is CCc1cc2c(cc1CC)C(=O)OC2=O.
What is the InChIKey of 5,6-diethyl-2-benzofuran-1,3-dione?
The InChIKey is AOAQTWFVCRFMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-3-7-5-9-10(6-8(7)4-2)12(14)15-11(9)13/h5-6H,3-4H2,1-2H3.
What are the key properties of 5,6-diethyl-2-benzofuran-1,3-dione?
5,6-diethyl-2-benzofuran-1,3-dione has a molecular weight of 204.22 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-2-benzofuran-1,3-dione is sourced from PubChem (CID 86603556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).