tert-butyl 3-(2-cyanoethenyl)benzoate

C14H15NO2 — CID 169484256

IUPACtert-butyl 3-(2-cyanoethenyl)benzoate
SMILESCC(C)(C)OC(=O)c1cccc(C=CC#N)c1
InChIInChI=1S/C14H15NO2/c1-14(2,3)17-13(16)12-8-4-6-11(10-12)7-5-9-15/h4-8,10H,1-3H3
InChIKeyDEECBRPMKNBQDH-UHFFFAOYSA-N
MW229.28 g/mol
LogP3.18
Rot. Bonds2

About tert-butyl 3-(2-cyanoethenyl)benzoate

tert-butyl 3-(2-cyanoethenyl)benzoate (PubChem CID 169484256) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is tert-butyl 3-(2-cyanoethenyl)benzoate.

Molecular Properties

Compound Nametert-butyl 3-(2-cyanoethenyl)benzoate
PubChem CID169484256
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Nametert-butyl 3-(2-cyanoethenyl)benzoate
SMILESCC(C)(C)OC(=O)c1cccc(C=CC#N)c1
InChIInChI=1S/C14H15NO2/c1-14(2,3)17-13(16)12-8-4-6-11(10-12)7-5-9-15/h4-8,10H,1-3H3
InChIKeyDEECBRPMKNBQDH-UHFFFAOYSA-N
XLogP3.18
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 ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(2-cyanoethenyl)benzoate
CID 169484255
tert-butyl 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate
CID 86585772
3-[3-(2,2,2-trifluoroacetyl)phenyl]prop-2-enenitrile
CID 169484183
tert-butyl 3-(3-formylphenyl)benzoate
CID 155970467
tert-butyl 3-(4-methoxy-4-oxobut-1-enyl)benzoate
CID 170501800
tert-butyl 3-(4-acetylsulfanylbut-1-enyl)benzoate
CID 170481036
tert-butyl azulene-5-carboxylate
CID 67371592
(E)-3-(3-hydroxyphenyl)prop-2-enenitrile
CID 14955604
tert-butyl 3-tert-butylbenzoate;carbon dioxide
CID 162221664
tert-butyl 3-iodobenzoate
CID 18386959
N-[3-(2-cyanoethenyl)phenyl]acetamide
CID 169483845
tert-butyl 3-ethynylbenzoate
CID 71743555

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-cyanoethenyl)benzoate?
The IUPAC name of tert-butyl 3-(2-cyanoethenyl)benzoate (CID 169484256) is tert-butyl 3-(2-cyanoethenyl)benzoate.
What is the SMILES notation for tert-butyl 3-(2-cyanoethenyl)benzoate?
The canonical SMILES for tert-butyl 3-(2-cyanoethenyl)benzoate is CC(C)(C)OC(=O)c1cccc(C=CC#N)c1.
What is the InChIKey of tert-butyl 3-(2-cyanoethenyl)benzoate?
The InChIKey is DEECBRPMKNBQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-14(2,3)17-13(16)12-8-4-6-11(10-12)7-5-9-15/h4-8,10H,1-3H3.
What are the key properties of tert-butyl 3-(2-cyanoethenyl)benzoate?
tert-butyl 3-(2-cyanoethenyl)benzoate has a molecular weight of 229.28 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-cyanoethenyl)benzoate is sourced from PubChem (CID 169484256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).