diethyl 1,3-dioxoisoindole-5,6-dicarboxylate

C14H13NO6 — CID 67329766

IUPACdiethyl 1,3-dioxoisoindole-5,6-dicarboxylate
SMILESCCOC(=O)c1cc2c(cc1C(=O)OCC)C(=O)NC2=O
InChIInChI=1S/C14H13NO6/c1-3-20-13(18)9-5-7-8(12(17)15-11(7)16)6-10(9)14(19)21-4-2/h5-6H,3-4H2,1-2H3,(H,15,16,17)
InChIKeyYWHHOGVXSPWCEP-UHFFFAOYSA-N
MW291.26 g/mol
LogP0.92
Rot. Bonds4

About diethyl 1,3-dioxoisoindole-5,6-dicarboxylate

diethyl 1,3-dioxoisoindole-5,6-dicarboxylate (PubChem CID 67329766) has the molecular formula C14H13NO6 and a molecular weight of 291.26 g/mol. Its IUPAC name is diethyl 1,3-dioxoisoindole-5,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 1,3-dioxoisoindole-5,6-dicarboxylate
PubChem CID67329766
Molecular FormulaC14H13NO6
Molecular Weight291.26 g/mol
Exact Mass291.07
IUPAC Namediethyl 1,3-dioxoisoindole-5,6-dicarboxylate
SMILESCCOC(=O)c1cc2c(cc1C(=O)OCC)C(=O)NC2=O
InChIInChI=1S/C14H13NO6/c1-3-20-13(18)9-5-7-8(12(17)15-11(7)16)6-10(9)14(19)21-4-2/h5-6H,3-4H2,1-2H3,(H,15,16,17)
InChIKeyYWHHOGVXSPWCEP-UHFFFAOYSA-N
XLogP0.92
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 1,3-dioxoisoindole-5,6-dicarboxylate?
The IUPAC name of diethyl 1,3-dioxoisoindole-5,6-dicarboxylate (CID 67329766) is diethyl 1,3-dioxoisoindole-5,6-dicarboxylate.
What is the SMILES notation for diethyl 1,3-dioxoisoindole-5,6-dicarboxylate?
The canonical SMILES for diethyl 1,3-dioxoisoindole-5,6-dicarboxylate is CCOC(=O)c1cc2c(cc1C(=O)OCC)C(=O)NC2=O.
What is the InChIKey of diethyl 1,3-dioxoisoindole-5,6-dicarboxylate?
The InChIKey is YWHHOGVXSPWCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO6/c1-3-20-13(18)9-5-7-8(12(17)15-11(7)16)6-10(9)14(19)21-4-2/h5-6H,3-4H2,1-2H3,(H,15,16,17).
What are the key properties of diethyl 1,3-dioxoisoindole-5,6-dicarboxylate?
diethyl 1,3-dioxoisoindole-5,6-dicarboxylate has a molecular weight of 291.26 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1,3-dioxoisoindole-5,6-dicarboxylate is sourced from PubChem (CID 67329766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).