diethyl (Z)-2-(2,5-dioxopyrrolidin-1-yl)but-2-enedioate

C12H15NO6 — CID 11402949

IUPACdiethyl (Z)-2-(2,5-dioxopyrrolidin-1-yl)but-2-enedioate
SMILESCCOC(=O)/C=C(/C(=O)OCC)N1C(=O)CCC1=O
InChIInChI=1S/C12H15NO6/c1-3-18-11(16)7-8(12(17)19-4-2)13-9(14)5-6-10(13)15/h7H,3-6H2,1-2H3/b8-7-
InChIKeyIYJWPMKVCQCQLJ-FPLPWBNLSA-N
MW269.25 g/mol
LogP0.15
Rot. Bonds5

About diethyl (Z)-2-(2,5-dioxopyrrolidin-1-yl)but-2-enedioate

diethyl (Z)-2-(2,5-dioxopyrrolidin-1-yl)but-2-enedioate (PubChem CID 11402949) has the molecular formula C12H15NO6 and a molecular weight of 269.25 g/mol. Its IUPAC name is diethyl (Z)-2-(2,5-dioxopyrrolidin-1-yl)but-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-(2,5-dioxopyrrolidin-1-yl)but-2-enedioate
PubChem CID11402949
Molecular FormulaC12H15NO6
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Namediethyl (Z)-2-(2,5-dioxopyrrolidin-1-yl)but-2-enedioate
SMILESCCOC(=O)/C=C(/C(=O)OCC)N1C(=O)CCC1=O
InChIInChI=1S/C12H15NO6/c1-3-18-11(16)7-8(12(17)19-4-2)13-9(14)5-6-10(13)15/h7H,3-6H2,1-2H3/b8-7-
InChIKeyIYJWPMKVCQCQLJ-FPLPWBNLSA-N
XLogP0.15
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-O-ethyl 1-O-methyl (Z)-2-(2,5-dioxopyrrolidin-1-yl)but-2-enedioate
CID 155166236
diethyl 2-morpholin-4-ylbut-2-enedioate
CID 54498414
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 (E)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)but-2-enedioate
CID 15404774
diethyl (Z)-2-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enedioate
CID 15404773
diethyl 2-nitrosobut-2-enedioate
CID 123396448
1,4-diethoxy-1,4-dioxobut-2-en-2-olate
CID 4255552
ethyl (2E)-2-(5-oxo-1-propylpyrrolidin-2-ylidene)acetate
CID 13193714
diethyl (Z)-2-(5-fluoro-2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate
CID 15404771
diethyl (E)-2-(5-iodo-2,4-dioxo-3-prop-2-ynylpyrimidin-1-yl)but-2-enedioate
CID 5470765
ethyl 2,4-dioxoazetidine-1-carboxylate
CID 59960013
diethyl (Z)-2-trimethylplumbylbut-2-enedioate
CID 134979278

Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-(2,5-dioxopyrrolidin-1-yl)but-2-enedioate?
The IUPAC name of diethyl (Z)-2-(2,5-dioxopyrrolidin-1-yl)but-2-enedioate (CID 11402949) is diethyl (Z)-2-(2,5-dioxopyrrolidin-1-yl)but-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-(2,5-dioxopyrrolidin-1-yl)but-2-enedioate?
The canonical SMILES for diethyl (Z)-2-(2,5-dioxopyrrolidin-1-yl)but-2-enedioate is CCOC(=O)/C=C(/C(=O)OCC)N1C(=O)CCC1=O.
What is the InChIKey of diethyl (Z)-2-(2,5-dioxopyrrolidin-1-yl)but-2-enedioate?
The InChIKey is IYJWPMKVCQCQLJ-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H15NO6/c1-3-18-11(16)7-8(12(17)19-4-2)13-9(14)5-6-10(13)15/h7H,3-6H2,1-2H3/b8-7-.
What are the key properties of diethyl (Z)-2-(2,5-dioxopyrrolidin-1-yl)but-2-enedioate?
diethyl (Z)-2-(2,5-dioxopyrrolidin-1-yl)but-2-enedioate has a molecular weight of 269.25 g/mol, XLogP of 0.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-(2,5-dioxopyrrolidin-1-yl)but-2-enedioate is sourced from PubChem (CID 11402949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).