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

C13H13NO2 — CID 54537836

IUPACethyl 3-(3-cyanophenyl)but-2-enoate
SMILESCCOC(=O)C=C(C)c1cccc(C#N)c1
InChIInChI=1S/C13H13NO2/c1-3-16-13(15)7-10(2)12-6-4-5-11(8-12)9-14/h4-8H,3H2,1-2H3
InChIKeyZBAWVBSWRGWUPY-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.52
Rot. Bonds3

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

ethyl 3-(3-cyanophenyl)but-2-enoate (PubChem CID 54537836) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is ethyl 3-(3-cyanophenyl)but-2-enoate.

Molecular Properties

Compound Nameethyl 3-(3-cyanophenyl)but-2-enoate
PubChem CID54537836
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Nameethyl 3-(3-cyanophenyl)but-2-enoate
SMILESCCOC(=O)C=C(C)c1cccc(C#N)c1
InChIInChI=1S/C13H13NO2/c1-3-16-13(15)7-10(2)12-6-4-5-11(8-12)9-14/h4-8H,3H2,1-2H3
InChIKeyZBAWVBSWRGWUPY-UHFFFAOYSA-N
XLogP2.52
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-(3-phenylmethoxyphenyl)but-2-enoate
CID 70527588
lithium;ethyl 4-(3-cyanophenyl)-4-hydroxy-2-oxobut-3-enoate;hydride
CID 173049785
ethyl (E)-2-(3-cyanophenyl)-3-(dimethylamino)prop-2-enoate
CID 125499734
propyl 3-cyanobenzoate
CID 43389575
ethyl (E)-3-(3-cyanophenyl)-3-(1H-indol-5-ylamino)prop-2-enoate
CID 11522790
ethyl 2-[2-(3-cyanobenzoyl)hydrazinyl]-2-oxoacetate
CID 129246974
ethyl 3-pyridin-3-ylbut-2-enoate
CID 54400359
ethyl (E)-3-quinolin-6-ylbut-2-enoate
CID 18761648
ethyl 3-(3-cyanophenyl)prop-2-ynoate
CID 18549368
ethyl 3-(3-bromo-4-fluorophenyl)but-2-enoate
CID 118515372
propyl 3-(3-cyanophenyl)prop-2-enoate
CID 112727938
ethyl (E)-3-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenyl]but-2-enoate
CID 25156959

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-cyanophenyl)but-2-enoate?
The IUPAC name of ethyl 3-(3-cyanophenyl)but-2-enoate (CID 54537836) is ethyl 3-(3-cyanophenyl)but-2-enoate.
What is the SMILES notation for ethyl 3-(3-cyanophenyl)but-2-enoate?
The canonical SMILES for ethyl 3-(3-cyanophenyl)but-2-enoate is CCOC(=O)C=C(C)c1cccc(C#N)c1.
What is the InChIKey of ethyl 3-(3-cyanophenyl)but-2-enoate?
The InChIKey is ZBAWVBSWRGWUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-3-16-13(15)7-10(2)12-6-4-5-11(8-12)9-14/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 3-(3-cyanophenyl)but-2-enoate?
ethyl 3-(3-cyanophenyl)but-2-enoate has a molecular weight of 215.25 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-cyanophenyl)but-2-enoate is sourced from PubChem (CID 54537836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).