ethenyl 2-cyano-2-methylpropanoate

C7H9NO2 — CID 139826781

IUPACethenyl 2-cyano-2-methylpropanoate
SMILESC=COC(=O)C(C)(C)C#N
InChIInChI=1S/C7H9NO2/c1-4-10-6(9)7(2,3)5-8/h4H,1H2,2-3H3
InChIKeyJXZPDVNOUJUWBT-UHFFFAOYSA-N
MW139.15 g/mol
LogP1.22
Rot. Bonds2

About ethenyl 2-cyano-2-methylpropanoate

ethenyl 2-cyano-2-methylpropanoate (PubChem CID 139826781) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is ethenyl 2-cyano-2-methylpropanoate.

Molecular Properties

Compound Nameethenyl 2-cyano-2-methylpropanoate
PubChem CID139826781
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Nameethenyl 2-cyano-2-methylpropanoate
SMILESC=COC(=O)C(C)(C)C#N
InChIInChI=1S/C7H9NO2/c1-4-10-6(9)7(2,3)5-8/h4H,1H2,2-3H3
InChIKeyJXZPDVNOUJUWBT-UHFFFAOYSA-N
XLogP1.22
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 ≤ 51.22
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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Related Compounds

Ethyl 2-Cyano-2-methylpropionate
CID 344887
2-Cyano-2-methyl-propanoic acid methyl ester
CID 10964510
Vinyl cyanoacetate
CID 14228019
Vinyl dicyanoacetate
CID 5743605
methyl 2-(azanylidyne(114C)methyl)-2-methylpropanoate
CID 87498850
2-Cyanoacetic acid;ethenoxyethane
CID 88073888
Prop-1-enyl 2-cyano-2-methylpropanoate
CID 139826743
Ethenyl 2-cyanopropanoate
CID 139826745
Ethenoxyethane;ethyl 2-cyanoacetate
CID 158765074
Acetonitrile;ethenyl acetate
CID 160901336
2-Ethenoxyethenyl 2-cyanoacetate
CID 173388044
Ethenyl 2-cyano-2-methylbut-3-enoate
CID 174913069

Frequently Asked Questions

What is the IUPAC name of ethenyl 2-cyano-2-methylpropanoate?
The IUPAC name of ethenyl 2-cyano-2-methylpropanoate (CID 139826781) is ethenyl 2-cyano-2-methylpropanoate.
What is the SMILES notation for ethenyl 2-cyano-2-methylpropanoate?
The canonical SMILES for ethenyl 2-cyano-2-methylpropanoate is C=COC(=O)C(C)(C)C#N.
What is the InChIKey of ethenyl 2-cyano-2-methylpropanoate?
The InChIKey is JXZPDVNOUJUWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-4-10-6(9)7(2,3)5-8/h4H,1H2,2-3H3.
What are the key properties of ethenyl 2-cyano-2-methylpropanoate?
ethenyl 2-cyano-2-methylpropanoate has a molecular weight of 139.15 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 2-cyano-2-methylpropanoate is sourced from PubChem (CID 139826781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).