ethenyl 2-cyanopropanoate

C6H7NO2 — CID 139826745

IUPACethenyl 2-cyanopropanoate
SMILESC=COC(=O)C(C)C#N
InChIInChI=1S/C6H7NO2/c1-3-9-6(8)5(2)4-7/h3,5H,1H2,2H3
InChIKeyIHEOCGQPKRBXCO-UHFFFAOYSA-N
MW125.13 g/mol
LogP0.83
Rot. Bonds2

About ethenyl 2-cyanopropanoate

ethenyl 2-cyanopropanoate (PubChem CID 139826745) has the molecular formula C6H7NO2 and a molecular weight of 125.13 g/mol. Its IUPAC name is ethenyl 2-cyanopropanoate.

Molecular Properties

Compound Nameethenyl 2-cyanopropanoate
PubChem CID139826745
Molecular FormulaC6H7NO2
Molecular Weight125.13 g/mol
Exact Mass125.05
IUPAC Nameethenyl 2-cyanopropanoate
SMILESC=COC(=O)C(C)C#N
InChIInChI=1S/C6H7NO2/c1-3-9-6(8)5(2)4-7/h3,5H,1H2,2H3
InChIKeyIHEOCGQPKRBXCO-UHFFFAOYSA-N
XLogP0.83
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 ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethenyl 2-cyanopropanoate?
The IUPAC name of ethenyl 2-cyanopropanoate (CID 139826745) is ethenyl 2-cyanopropanoate.
What is the SMILES notation for ethenyl 2-cyanopropanoate?
The canonical SMILES for ethenyl 2-cyanopropanoate is C=COC(=O)C(C)C#N.
What is the InChIKey of ethenyl 2-cyanopropanoate?
The InChIKey is IHEOCGQPKRBXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2/c1-3-9-6(8)5(2)4-7/h3,5H,1H2,2H3.
What are the key properties of ethenyl 2-cyanopropanoate?
ethenyl 2-cyanopropanoate has a molecular weight of 125.13 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 2-cyanopropanoate is sourced from PubChem (CID 139826745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).