diethyl (E)-2-(2,4-dioxopyrimidin-1-yl)but-2-enedioate

C12H14N2O6 — CID 5468900

IUPACdiethyl (E)-2-(2,4-dioxopyrimidin-1-yl)but-2-enedioate
SMILESCCOC(=O)/C=C(\C(=O)OCC)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C12H14N2O6/c1-3-19-10(16)7-8(11(17)20-4-2)14-6-5-9(15)13-12(14)18/h5-7H,3-4H2,1-2H3,(H,13,15,18)/b8-7+
InChIKeyXYMMVIVREVUTSP-BQYQJAHWSA-N
MW282.25 g/mol
LogP-0.50
Rot. Bonds5

About diethyl (E)-2-(2,4-dioxopyrimidin-1-yl)but-2-enedioate

diethyl (E)-2-(2,4-dioxopyrimidin-1-yl)but-2-enedioate (PubChem CID 5468900) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is diethyl (E)-2-(2,4-dioxopyrimidin-1-yl)but-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-(2,4-dioxopyrimidin-1-yl)but-2-enedioate
PubChem CID5468900
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Namediethyl (E)-2-(2,4-dioxopyrimidin-1-yl)but-2-enedioate
SMILESCCOC(=O)/C=C(\C(=O)OCC)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C12H14N2O6/c1-3-19-10(16)7-8(11(17)20-4-2)14-6-5-9(15)13-12(14)18/h5-7H,3-4H2,1-2H3,(H,13,15,18)/b8-7+
InChIKeyXYMMVIVREVUTSP-BQYQJAHWSA-N
XLogP-0.50
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (E)-2-(2,4-dioxopyrimidin-1-yl)but-2-enedioate?
The IUPAC name of diethyl (E)-2-(2,4-dioxopyrimidin-1-yl)but-2-enedioate (CID 5468900) is diethyl (E)-2-(2,4-dioxopyrimidin-1-yl)but-2-enedioate.
What is the SMILES notation for diethyl (E)-2-(2,4-dioxopyrimidin-1-yl)but-2-enedioate?
The canonical SMILES for diethyl (E)-2-(2,4-dioxopyrimidin-1-yl)but-2-enedioate is CCOC(=O)/C=C(\C(=O)OCC)n1ccc(=O)[nH]c1=O.
What is the InChIKey of diethyl (E)-2-(2,4-dioxopyrimidin-1-yl)but-2-enedioate?
The InChIKey is XYMMVIVREVUTSP-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-3-19-10(16)7-8(11(17)20-4-2)14-6-5-9(15)13-12(14)18/h5-7H,3-4H2,1-2H3,(H,13,15,18)/b8-7+.
What are the key properties of diethyl (E)-2-(2,4-dioxopyrimidin-1-yl)but-2-enedioate?
diethyl (E)-2-(2,4-dioxopyrimidin-1-yl)but-2-enedioate has a molecular weight of 282.25 g/mol, XLogP of -0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-2-(2,4-dioxopyrimidin-1-yl)but-2-enedioate is sourced from PubChem (CID 5468900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).