tert-butyl 2-cyano-4-ethenylbenzoate

C14H15NO2 — CID 86675120

IUPACtert-butyl 2-cyano-4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)OC(C)(C)C)c(C#N)c1
InChIInChI=1S/C14H15NO2/c1-5-10-6-7-12(11(8-10)9-15)13(16)17-14(2,3)4/h5-8H,1H2,2-4H3
InChIKeyDEUXMOYIIIXLKK-UHFFFAOYSA-N
MW229.28 g/mol
LogP3.16
Rot. Bonds2

About tert-butyl 2-cyano-4-ethenylbenzoate

tert-butyl 2-cyano-4-ethenylbenzoate (PubChem CID 86675120) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is tert-butyl 2-cyano-4-ethenylbenzoate.

Molecular Properties

Compound Nametert-butyl 2-cyano-4-ethenylbenzoate
PubChem CID86675120
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Nametert-butyl 2-cyano-4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)OC(C)(C)C)c(C#N)c1
InChIInChI=1S/C14H15NO2/c1-5-10-6-7-12(11(8-10)9-15)13(16)17-14(2,3)4/h5-8H,1H2,2-4H3
InChIKeyDEUXMOYIIIXLKK-UHFFFAOYSA-N
XLogP3.16
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-4-ethenylbenzoate?
The IUPAC name of tert-butyl 2-cyano-4-ethenylbenzoate (CID 86675120) is tert-butyl 2-cyano-4-ethenylbenzoate.
What is the SMILES notation for tert-butyl 2-cyano-4-ethenylbenzoate?
The canonical SMILES for tert-butyl 2-cyano-4-ethenylbenzoate is C=Cc1ccc(C(=O)OC(C)(C)C)c(C#N)c1.
What is the InChIKey of tert-butyl 2-cyano-4-ethenylbenzoate?
The InChIKey is DEUXMOYIIIXLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-5-10-6-7-12(11(8-10)9-15)13(16)17-14(2,3)4/h5-8H,1H2,2-4H3.
What are the key properties of tert-butyl 2-cyano-4-ethenylbenzoate?
tert-butyl 2-cyano-4-ethenylbenzoate has a molecular weight of 229.28 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyano-4-ethenylbenzoate is sourced from PubChem (CID 86675120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).