[(E)-2-cyanoethenyl] propanoate

C6H7NO2 — CID 13139286

IUPAC[(E)-2-cyanoethenyl] propanoate
SMILESCCC(=O)O/C=C/C#N
InChIInChI=1S/C6H7NO2/c1-2-6(8)9-5-3-4-7/h3,5H,2H2,1H3/b5-3+
InChIKeyWFQIEOPQNCSFHD-HWKANZROSA-N
MW125.13 g/mol
LogP0.98
Rot. Bonds2

About [(E)-2-cyanoethenyl] propanoate

[(E)-2-cyanoethenyl] propanoate (PubChem CID 13139286) has the molecular formula C6H7NO2 and a molecular weight of 125.13 g/mol. Its IUPAC name is [(E)-2-cyanoethenyl] propanoate.

Molecular Properties

Compound Name[(E)-2-cyanoethenyl] propanoate
PubChem CID13139286
Molecular FormulaC6H7NO2
Molecular Weight125.13 g/mol
Exact Mass125.05
IUPAC Name[(E)-2-cyanoethenyl] propanoate
SMILESCCC(=O)O/C=C/C#N
InChIInChI=1S/C6H7NO2/c1-2-6(8)9-5-3-4-7/h3,5H,2H2,1H3/b5-3+
InChIKeyWFQIEOPQNCSFHD-HWKANZROSA-N
XLogP0.98
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-cyanoethenyl] propanoate?
The IUPAC name of [(E)-2-cyanoethenyl] propanoate (CID 13139286) is [(E)-2-cyanoethenyl] propanoate.
What is the SMILES notation for [(E)-2-cyanoethenyl] propanoate?
The canonical SMILES for [(E)-2-cyanoethenyl] propanoate is CCC(=O)O/C=C/C#N.
What is the InChIKey of [(E)-2-cyanoethenyl] propanoate?
The InChIKey is WFQIEOPQNCSFHD-HWKANZROSA-N. The full InChI is InChI=1S/C6H7NO2/c1-2-6(8)9-5-3-4-7/h3,5H,2H2,1H3/b5-3+.
What are the key properties of [(E)-2-cyanoethenyl] propanoate?
[(E)-2-cyanoethenyl] propanoate has a molecular weight of 125.13 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-cyanoethenyl] propanoate is sourced from PubChem (CID 13139286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).