ethyl (E)-4-(1-methylimidazol-2-yl)-4-oxobut-2-enoate

C10H12N2O3 — CID 11845349

IUPACethyl (E)-4-(1-methylimidazol-2-yl)-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)c1nccn1C
InChIInChI=1S/C10H12N2O3/c1-3-15-9(14)5-4-8(13)10-11-6-7-12(10)2/h4-7H,3H2,1-2H3/b5-4+
InChIKeyJDUKPHUXADFQMR-SNAWJCMRSA-N
MW208.22 g/mol
LogP0.72
Rot. Bonds4

About ethyl (E)-4-(1-methylimidazol-2-yl)-4-oxobut-2-enoate

ethyl (E)-4-(1-methylimidazol-2-yl)-4-oxobut-2-enoate (PubChem CID 11845349) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is ethyl (E)-4-(1-methylimidazol-2-yl)-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(1-methylimidazol-2-yl)-4-oxobut-2-enoate
PubChem CID11845349
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Nameethyl (E)-4-(1-methylimidazol-2-yl)-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)c1nccn1C
InChIInChI=1S/C10H12N2O3/c1-3-15-9(14)5-4-8(13)10-11-6-7-12(10)2/h4-7H,3H2,1-2H3/b5-4+
InChIKeyJDUKPHUXADFQMR-SNAWJCMRSA-N
XLogP0.72
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(E)-4,4-Dimethyl-1-(1-methyl-1H-imidazol-2-yl)-2-penten-1-one
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ethyl (Z)-2-fluoro-3-(1-methylimidazol-2-yl)prop-2-enoate
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(E)-4-Methyl-1-(1-methyl-1H-imidazole-2-yl)-pent-2-en-1-one
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ethyl (E)-4-imidazol-1-ylbut-2-enoate
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ethyl (E)-4-oxo-4-(1-propan-2-ylimidazol-2-yl)but-2-enoate
CID 102573973
ethyl (Z)-4-imidazol-1-ylbut-2-enoate
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methyl (Z)-8-imidazol-1-yloct-2-enoate
CID 12870420
ethyl (E)-8-imidazol-1-yloct-2-enoate
CID 12870479
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CID 12870481

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(1-methylimidazol-2-yl)-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-(1-methylimidazol-2-yl)-4-oxobut-2-enoate (CID 11845349) is ethyl (E)-4-(1-methylimidazol-2-yl)-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-(1-methylimidazol-2-yl)-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-(1-methylimidazol-2-yl)-4-oxobut-2-enoate is CCOC(=O)/C=C/C(=O)c1nccn1C.
What is the InChIKey of ethyl (E)-4-(1-methylimidazol-2-yl)-4-oxobut-2-enoate?
The InChIKey is JDUKPHUXADFQMR-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H12N2O3/c1-3-15-9(14)5-4-8(13)10-11-6-7-12(10)2/h4-7H,3H2,1-2H3/b5-4+.
What are the key properties of ethyl (E)-4-(1-methylimidazol-2-yl)-4-oxobut-2-enoate?
ethyl (E)-4-(1-methylimidazol-2-yl)-4-oxobut-2-enoate has a molecular weight of 208.22 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(1-methylimidazol-2-yl)-4-oxobut-2-enoate is sourced from PubChem (CID 11845349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).