4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl 2-methylbenzene-1,4-dicarboxylate

C14H13NO6 — CID 20714746

IUPAC4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl 2-methylbenzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)ON2C(=O)CCC2=O)cc1C
InChIInChI=1S/C14H13NO6/c1-8-7-9(3-4-10(8)14(19)20-2)13(18)21-15-11(16)5-6-12(15)17/h3-4,7H,5-6H2,1-2H3
InChIKeyRAOPMXDFDYVADK-UHFFFAOYSA-N
MW291.26 g/mol
LogP1.00
Rot. Bonds3

About 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl 2-methylbenzene-1,4-dicarboxylate

4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl 2-methylbenzene-1,4-dicarboxylate (PubChem CID 20714746) has the molecular formula C14H13NO6 and a molecular weight of 291.26 g/mol. Its IUPAC name is 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl 2-methylbenzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl 2-methylbenzene-1,4-dicarboxylate
PubChem CID20714746
Molecular FormulaC14H13NO6
Molecular Weight291.26 g/mol
Exact Mass291.07
IUPAC Name4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl 2-methylbenzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)ON2C(=O)CCC2=O)cc1C
InChIInChI=1S/C14H13NO6/c1-8-7-9(3-4-10(8)14(19)20-2)13(18)21-15-11(16)5-6-12(15)17/h3-4,7H,5-6H2,1-2H3
InChIKeyRAOPMXDFDYVADK-UHFFFAOYSA-N
XLogP1.00
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.00
H-Bond Donors ≤ 50
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 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl 2-methylbenzene-1,4-dicarboxylate?
The IUPAC name of 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl 2-methylbenzene-1,4-dicarboxylate (CID 20714746) is 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl 2-methylbenzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl 2-methylbenzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl 2-methylbenzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)ON2C(=O)CCC2=O)cc1C.
What is the InChIKey of 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl 2-methylbenzene-1,4-dicarboxylate?
The InChIKey is RAOPMXDFDYVADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO6/c1-8-7-9(3-4-10(8)14(19)20-2)13(18)21-15-11(16)5-6-12(15)17/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl 2-methylbenzene-1,4-dicarboxylate?
4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl 2-methylbenzene-1,4-dicarboxylate has a molecular weight of 291.26 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl 2-methylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 20714746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).