ethyl (E)-3-cyanobut-2-enoate

C7H9NO2 — CID 5355913

IUPACethyl (E)-3-cyanobut-2-enoate
SMILESCCOC(=O)/C=C(\C)C#N
InChIInChI=1S/C7H9NO2/c1-3-10-7(9)4-6(2)5-8/h4H,3H2,1-2H3/b6-4+
InChIKeyZRKOIZAQWIGYPW-GQCTYLIASA-N
MW139.15 g/mol
LogP1.02
Rot. Bonds2

About ethyl (E)-3-cyanobut-2-enoate

ethyl (E)-3-cyanobut-2-enoate (PubChem CID 5355913) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is ethyl (E)-3-cyanobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-cyanobut-2-enoate
PubChem CID5355913
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Nameethyl (E)-3-cyanobut-2-enoate
SMILESCCOC(=O)/C=C(\C)C#N
InChIInChI=1S/C7H9NO2/c1-3-10-7(9)4-6(2)5-8/h4H,3H2,1-2H3/b6-4+
InChIKeyZRKOIZAQWIGYPW-GQCTYLIASA-N
XLogP1.02
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_E(1)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-cyano-3-methylpenta-2,4-dienoate
CID 173426416
ethyl 3-hydroxybut-2-enoate
CID 54692957
ethyl (Z)-4-amino-3-methylbut-2-enoate
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ethyl (Z)-4-bromo-3-methylbut-2-enoate
CID 10442996
ethanol;bis(ethyl 3-hydroxybut-2-enoate);titanium
CID 176729456
copper bis((E)-4-ethoxy-4-oxobut-2-en-2-olate)
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ethyl 3-amino-5-cyanopent-2-enoate
CID 86759162
(E)-2-methyl-4-oxopent-2-enenitrile
CID 143018586
ethyl (E)-3-cyano-3-(4-methylphenyl)prop-2-enoate
CID 6373114
ethyl 3,4-diamino-4-oxobut-2-enoate
CID 73191610
ethyl (E)-3-methyl-4-phosphanylbut-2-enoate
CID 88969909
ethyl 3-cyano-3-(4-hydroxyphenyl)prop-2-enoate
CID 139577862

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-cyanobut-2-enoate?
The IUPAC name of ethyl (E)-3-cyanobut-2-enoate (CID 5355913) is ethyl (E)-3-cyanobut-2-enoate.
What is the SMILES notation for ethyl (E)-3-cyanobut-2-enoate?
The canonical SMILES for ethyl (E)-3-cyanobut-2-enoate is CCOC(=O)/C=C(\C)C#N.
What is the InChIKey of ethyl (E)-3-cyanobut-2-enoate?
The InChIKey is ZRKOIZAQWIGYPW-GQCTYLIASA-N. The full InChI is InChI=1S/C7H9NO2/c1-3-10-7(9)4-6(2)5-8/h4H,3H2,1-2H3/b6-4+.
What are the key properties of ethyl (E)-3-cyanobut-2-enoate?
ethyl (E)-3-cyanobut-2-enoate has a molecular weight of 139.15 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-cyanobut-2-enoate is sourced from PubChem (CID 5355913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).