ethyl (E)-2-cyano-3-(1-methylimidazol-2-yl)prop-2-enoate

C10H11N3O2 — CID 726809

IUPACethyl (E)-2-cyano-3-(1-methylimidazol-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1nccn1C
InChIInChI=1S/C10H11N3O2/c1-3-15-10(14)8(7-11)6-9-12-4-5-13(9)2/h4-6H,3H2,1-2H3/b8-6+
InChIKeyGOLQLHQWSGLIRN-SOFGYWHQSA-N
MW205.22 g/mol
LogP0.89
Rot. Bonds3

About ethyl (E)-2-cyano-3-(1-methylimidazol-2-yl)prop-2-enoate

ethyl (E)-2-cyano-3-(1-methylimidazol-2-yl)prop-2-enoate (PubChem CID 726809) has the molecular formula C10H11N3O2 and a molecular weight of 205.22 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-(1-methylimidazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-(1-methylimidazol-2-yl)prop-2-enoate
PubChem CID726809
Molecular FormulaC10H11N3O2
Molecular Weight205.22 g/mol
Exact Mass205.09
IUPAC Nameethyl (E)-2-cyano-3-(1-methylimidazol-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1nccn1C
InChIInChI=1S/C10H11N3O2/c1-3-15-10(14)8(7-11)6-9-12-4-5-13(9)2/h4-6H,3H2,1-2H3/b8-6+
InChIKeyGOLQLHQWSGLIRN-SOFGYWHQSA-N
XLogP0.89
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-(1-methylimidazol-2-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-(1-methylimidazol-2-yl)prop-2-enoate (CID 726809) is ethyl (E)-2-cyano-3-(1-methylimidazol-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-(1-methylimidazol-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-(1-methylimidazol-2-yl)prop-2-enoate is CCOC(=O)/C(C#N)=C/c1nccn1C.
What is the InChIKey of ethyl (E)-2-cyano-3-(1-methylimidazol-2-yl)prop-2-enoate?
The InChIKey is GOLQLHQWSGLIRN-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H11N3O2/c1-3-15-10(14)8(7-11)6-9-12-4-5-13(9)2/h4-6H,3H2,1-2H3/b8-6+.
What are the key properties of ethyl (E)-2-cyano-3-(1-methylimidazol-2-yl)prop-2-enoate?
ethyl (E)-2-cyano-3-(1-methylimidazol-2-yl)prop-2-enoate has a molecular weight of 205.22 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-(1-methylimidazol-2-yl)prop-2-enoate is sourced from PubChem (CID 726809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).