diethyl (E)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)but-2-enedioate

C12H13IN2O6 — CID 15404774

IUPACdiethyl (E)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)but-2-enedioate
SMILESCCOC(=O)/C=C(\C(=O)OCC)n1cc(I)c(=O)[nH]c1=O
InChIInChI=1S/C12H13IN2O6/c1-3-20-9(16)5-8(11(18)21-4-2)15-6-7(13)10(17)14-12(15)19/h5-6H,3-4H2,1-2H3,(H,14,17,19)/b8-5+
InChIKeyLHMOAAILNZAIPL-VMPITWQZSA-N
MW408.15 g/mol
LogP0.11
Rot. Bonds5

About diethyl (E)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)but-2-enedioate

diethyl (E)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)but-2-enedioate (PubChem CID 15404774) has the molecular formula C12H13IN2O6 and a molecular weight of 408.15 g/mol. Its IUPAC name is diethyl (E)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)but-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)but-2-enedioate
PubChem CID15404774
Molecular FormulaC12H13IN2O6
Molecular Weight408.15 g/mol
Exact Mass407.98
IUPAC Namediethyl (E)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)but-2-enedioate
SMILESCCOC(=O)/C=C(\C(=O)OCC)n1cc(I)c(=O)[nH]c1=O
InChIInChI=1S/C12H13IN2O6/c1-3-20-9(16)5-8(11(18)21-4-2)15-6-7(13)10(17)14-12(15)19/h5-6H,3-4H2,1-2H3,(H,14,17,19)/b8-5+
InChIKeyLHMOAAILNZAIPL-VMPITWQZSA-N
XLogP0.11
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.15
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

diethyl (Z)-2-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enedioate
CID 15404773
diethyl (E)-2-(5-iodo-2,4-dioxo-3-prop-2-ynylpyrimidin-1-yl)but-2-enedioate
CID 5470765
diethyl (Z)-2-[3-[(Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]-2,4-dioxopyrimidin-1-yl]but-2-enedioate
CID 21143452
diethyl (Z)-2-(2,5-dioxopyrrolidin-1-yl)but-2-enedioate
CID 11402949
ethyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enoate
CID 155124412
diethyl (Z)-2-(5-fluoro-2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate
CID 15404771
5-iodo-1-pentylpyrimidine-2,4-dione
CID 79784699
ethyl (Z)-2-fluoro-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoate
CID 10083718
ethyl (E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enoate
CID 80546453
diethyl 2-morpholin-4-ylbut-2-enedioate
CID 54498414
4-O-ethyl 1-O-methyl (Z)-2-(2,5-dioxopyrrolidin-1-yl)but-2-enedioate
CID 155166236
diethyl 2-nitrosobut-2-enedioate
CID 123396448

Frequently Asked Questions

What is the IUPAC name of diethyl (E)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)but-2-enedioate?
The IUPAC name of diethyl (E)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)but-2-enedioate (CID 15404774) is diethyl (E)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)but-2-enedioate.
What is the SMILES notation for diethyl (E)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)but-2-enedioate?
The canonical SMILES for diethyl (E)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)but-2-enedioate is CCOC(=O)/C=C(\C(=O)OCC)n1cc(I)c(=O)[nH]c1=O.
What is the InChIKey of diethyl (E)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)but-2-enedioate?
The InChIKey is LHMOAAILNZAIPL-VMPITWQZSA-N. The full InChI is InChI=1S/C12H13IN2O6/c1-3-20-9(16)5-8(11(18)21-4-2)15-6-7(13)10(17)14-12(15)19/h5-6H,3-4H2,1-2H3,(H,14,17,19)/b8-5+.
What are the key properties of diethyl (E)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)but-2-enedioate?
diethyl (E)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)but-2-enedioate has a molecular weight of 408.15 g/mol, XLogP of 0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)but-2-enedioate is sourced from PubChem (CID 15404774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).