dimethyl 2-(2,5-dioxopyrrol-1-yl)benzene-1,4-dicarboxylate

C14H11NO6 — CID 2732859

IUPACdimethyl 2-(2,5-dioxopyrrol-1-yl)benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(N2C(=O)C=CC2=O)c1
InChIInChI=1S/C14H11NO6/c1-20-13(18)8-3-4-9(14(19)21-2)10(7-8)15-11(16)5-6-12(15)17/h3-7H,1-2H3
InChIKeyXNVMVQGYUZPZRB-UHFFFAOYSA-N
MW289.24 g/mol
LogP0.69
Rot. Bonds3

About dimethyl 2-(2,5-dioxopyrrol-1-yl)benzene-1,4-dicarboxylate

dimethyl 2-(2,5-dioxopyrrol-1-yl)benzene-1,4-dicarboxylate (PubChem CID 2732859) has the molecular formula C14H11NO6 and a molecular weight of 289.24 g/mol. Its IUPAC name is dimethyl 2-(2,5-dioxopyrrol-1-yl)benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(2,5-dioxopyrrol-1-yl)benzene-1,4-dicarboxylate
PubChem CID2732859
Molecular FormulaC14H11NO6
Molecular Weight289.24 g/mol
Exact Mass289.06
IUPAC Namedimethyl 2-(2,5-dioxopyrrol-1-yl)benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(N2C(=O)C=CC2=O)c1
InChIInChI=1S/C14H11NO6/c1-20-13(18)8-3-4-9(14(19)21-2)10(7-8)15-11(16)5-6-12(15)17/h3-7H,1-2H3
InChIKeyXNVMVQGYUZPZRB-UHFFFAOYSA-N
XLogP0.69
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 50.69
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 dimethyl 2-(2,5-dioxopyrrol-1-yl)benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-(2,5-dioxopyrrol-1-yl)benzene-1,4-dicarboxylate (CID 2732859) is dimethyl 2-(2,5-dioxopyrrol-1-yl)benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(2,5-dioxopyrrol-1-yl)benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(2,5-dioxopyrrol-1-yl)benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(N2C(=O)C=CC2=O)c1.
What is the InChIKey of dimethyl 2-(2,5-dioxopyrrol-1-yl)benzene-1,4-dicarboxylate?
The InChIKey is XNVMVQGYUZPZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO6/c1-20-13(18)8-3-4-9(14(19)21-2)10(7-8)15-11(16)5-6-12(15)17/h3-7H,1-2H3.
What are the key properties of dimethyl 2-(2,5-dioxopyrrol-1-yl)benzene-1,4-dicarboxylate?
dimethyl 2-(2,5-dioxopyrrol-1-yl)benzene-1,4-dicarboxylate has a molecular weight of 289.24 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2,5-dioxopyrrol-1-yl)benzene-1,4-dicarboxylate is sourced from PubChem (CID 2732859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).