ethyl 4-(2-cyanophenyl)but-3-enoate

C13H13NO2 — CID 170795854

IUPACethyl 4-(2-cyanophenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1ccccc1C#N
InChIInChI=1S/C13H13NO2/c1-2-16-13(15)9-5-8-11-6-3-4-7-12(11)10-14/h3-8H,2,9H2,1H3
InChIKeyJFZMHRWUYRKHMF-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.52
Rot. Bonds4

About ethyl 4-(2-cyanophenyl)but-3-enoate

ethyl 4-(2-cyanophenyl)but-3-enoate (PubChem CID 170795854) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is ethyl 4-(2-cyanophenyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 4-(2-cyanophenyl)but-3-enoate
PubChem CID170795854
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Nameethyl 4-(2-cyanophenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1ccccc1C#N
InChIInChI=1S/C13H13NO2/c1-2-16-13(15)9-5-8-11-6-3-4-7-12(11)10-14/h3-8H,2,9H2,1H3
InChIKeyJFZMHRWUYRKHMF-UHFFFAOYSA-N
XLogP2.52
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(2-methylphenyl)but-3-enoate
CID 86054840
ethyl 4-[2-(2-hydroxyethyl)phenyl]but-3-enoate
CID 170796058
ethyl 4-(2-acetamidophenyl)but-3-enoate
CID 170796592
ethyl 4-(1-hydroxynaphthalen-2-yl)but-3-enoate
CID 54022973
ethyl 4-(6-amino-5-cyano-3-pyridinyl)but-3-enoate
CID 170796244
ethyl 4-(2-fluoro-3-pyridinyl)but-3-enoate
CID 170795596
ethyl 4-(2-bromo-3-pyridinyl)but-3-enoate
CID 170797160
ethyl 4-(2-chloro-3-fluorophenyl)but-3-enoate
CID 170795687
ethyl 3-(2-cyanoanilino)-3-oxopropanoate
CID 14663489
ethyl 4-(2,5-dimethylphenyl)but-3-enoate
CID 170795675
diethyl propanedioate;2-(methylamino)benzonitrile
CID 54031601
ethyl 4-(2-methylthiophen-3-yl)but-3-enoate
CID 170795516

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-cyanophenyl)but-3-enoate?
The IUPAC name of ethyl 4-(2-cyanophenyl)but-3-enoate (CID 170795854) is ethyl 4-(2-cyanophenyl)but-3-enoate.
What is the SMILES notation for ethyl 4-(2-cyanophenyl)but-3-enoate?
The canonical SMILES for ethyl 4-(2-cyanophenyl)but-3-enoate is CCOC(=O)CC=Cc1ccccc1C#N.
What is the InChIKey of ethyl 4-(2-cyanophenyl)but-3-enoate?
The InChIKey is JFZMHRWUYRKHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-2-16-13(15)9-5-8-11-6-3-4-7-12(11)10-14/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 4-(2-cyanophenyl)but-3-enoate?
ethyl 4-(2-cyanophenyl)but-3-enoate has a molecular weight of 215.25 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-cyanophenyl)but-3-enoate is sourced from PubChem (CID 170795854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).