[(E)-2-cyanoethenyl] acetate

C5H5NO2 — CID 6537916

IUPAC[(E)-2-cyanoethenyl] acetate
SMILESCC(=O)O/C=C/C#N
InChIInChI=1S/C5H5NO2/c1-5(7)8-4-2-3-6/h2,4H,1H3/b4-2+
InChIKeyWJZYKZUTZHYSLA-DUXPYHPUSA-N
MW111.10 g/mol
LogP0.59
Rot. Bonds1

About [(E)-2-cyanoethenyl] acetate

[(E)-2-cyanoethenyl] acetate (PubChem CID 6537916) has the molecular formula C5H5NO2 and a molecular weight of 111.10 g/mol. Its IUPAC name is [(E)-2-cyanoethenyl] acetate.

Molecular Properties

Compound Name[(E)-2-cyanoethenyl] acetate
PubChem CID6537916
Molecular FormulaC5H5NO2
Molecular Weight111.10 g/mol
Exact Mass111.03
IUPAC Name[(E)-2-cyanoethenyl] acetate
SMILESCC(=O)O/C=C/C#N
InChIInChI=1S/C5H5NO2/c1-5(7)8-4-2-3-6/h2,4H,1H3/b4-2+
InChIKeyWJZYKZUTZHYSLA-DUXPYHPUSA-N
XLogP0.59
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.10
LogP ≤ 50.59
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] acetate?
The IUPAC name of [(E)-2-cyanoethenyl] acetate (CID 6537916) is [(E)-2-cyanoethenyl] acetate.
What is the SMILES notation for [(E)-2-cyanoethenyl] acetate?
The canonical SMILES for [(E)-2-cyanoethenyl] acetate is CC(=O)O/C=C/C#N.
What is the InChIKey of [(E)-2-cyanoethenyl] acetate?
The InChIKey is WJZYKZUTZHYSLA-DUXPYHPUSA-N. The full InChI is InChI=1S/C5H5NO2/c1-5(7)8-4-2-3-6/h2,4H,1H3/b4-2+.
What are the key properties of [(E)-2-cyanoethenyl] acetate?
[(E)-2-cyanoethenyl] acetate has a molecular weight of 111.10 g/mol, XLogP of 0.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-cyanoethenyl] acetate is sourced from PubChem (CID 6537916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).