diethyl 4,7-dioxo-1,3-dihydroindene-2,2-dicarboxylate

C15H16O6 — CID 121351241

IUPACdiethyl 4,7-dioxo-1,3-dihydroindene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C(C1)C(=O)C=CC2=O
InChIInChI=1S/C15H16O6/c1-3-20-13(18)15(14(19)21-4-2)7-9-10(8-15)12(17)6-5-11(9)16/h5-6H,3-4,7-8H2,1-2H3
InChIKeyJWRUUVIRNMLDOQ-UHFFFAOYSA-N
MW292.29 g/mol
LogP0.90
Rot. Bonds4

About diethyl 4,7-dioxo-1,3-dihydroindene-2,2-dicarboxylate

diethyl 4,7-dioxo-1,3-dihydroindene-2,2-dicarboxylate (PubChem CID 121351241) has the molecular formula C15H16O6 and a molecular weight of 292.29 g/mol. Its IUPAC name is diethyl 4,7-dioxo-1,3-dihydroindene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4,7-dioxo-1,3-dihydroindene-2,2-dicarboxylate
PubChem CID121351241
Molecular FormulaC15H16O6
Molecular Weight292.29 g/mol
Exact Mass292.09
IUPAC Namediethyl 4,7-dioxo-1,3-dihydroindene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C(C1)C(=O)C=CC2=O
InChIInChI=1S/C15H16O6/c1-3-20-13(18)15(14(19)21-4-2)7-9-10(8-15)12(17)6-5-11(9)16/h5-6H,3-4,7-8H2,1-2H3
InChIKeyJWRUUVIRNMLDOQ-UHFFFAOYSA-N
XLogP0.90
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 4,7-dioxo-1,3-dihydroindene-2,2-dicarboxylate?
The IUPAC name of diethyl 4,7-dioxo-1,3-dihydroindene-2,2-dicarboxylate (CID 121351241) is diethyl 4,7-dioxo-1,3-dihydroindene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 4,7-dioxo-1,3-dihydroindene-2,2-dicarboxylate?
The canonical SMILES for diethyl 4,7-dioxo-1,3-dihydroindene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2=C(C1)C(=O)C=CC2=O.
What is the InChIKey of diethyl 4,7-dioxo-1,3-dihydroindene-2,2-dicarboxylate?
The InChIKey is JWRUUVIRNMLDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O6/c1-3-20-13(18)15(14(19)21-4-2)7-9-10(8-15)12(17)6-5-11(9)16/h5-6H,3-4,7-8H2,1-2H3.
What are the key properties of diethyl 4,7-dioxo-1,3-dihydroindene-2,2-dicarboxylate?
diethyl 4,7-dioxo-1,3-dihydroindene-2,2-dicarboxylate has a molecular weight of 292.29 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4,7-dioxo-1,3-dihydroindene-2,2-dicarboxylate is sourced from PubChem (CID 121351241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).