ethyl (E)-3-cyano-2-methyl-3-phenylprop-2-enoate

C13H13NO2 — CID 11195261

IUPACethyl (E)-3-cyano-2-methyl-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(C)=C(/C#N)c1ccccc1
InChIInChI=1S/C13H13NO2/c1-3-16-13(15)10(2)12(9-14)11-7-5-4-6-8-11/h4-8H,3H2,1-2H3/b12-10-
InChIKeyZCSUPLBIODAFJD-BENRWUELSA-N
MW215.25 g/mol
LogP2.55
Rot. Bonds3

About ethyl (E)-3-cyano-2-methyl-3-phenylprop-2-enoate

ethyl (E)-3-cyano-2-methyl-3-phenylprop-2-enoate (PubChem CID 11195261) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is ethyl (E)-3-cyano-2-methyl-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-cyano-2-methyl-3-phenylprop-2-enoate
PubChem CID11195261
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Nameethyl (E)-3-cyano-2-methyl-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(C)=C(/C#N)c1ccccc1
InChIInChI=1S/C13H13NO2/c1-3-16-13(15)10(2)12(9-14)11-7-5-4-6-8-11/h4-8H,3H2,1-2H3/b12-10-
InChIKeyZCSUPLBIODAFJD-BENRWUELSA-N
XLogP2.55
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 ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-hydroxy-2-methyl-3-phenylprop-2-enoate
CID 174429046
ethyl (E)-2-methyl-3-phenylpent-2-enoate
CID 11310524
ethyl (Z)-2-methyl-3-phenyl-3-sulfanylprop-2-enoate
CID 131879018
ethyl (Z)-2-methyl-3-phenylpent-2-enoate
CID 15743107
ethyl (Z)-2-methyl-5-oxo-3-phenylhex-2-enoate
CID 101492463
ethyl (Z)-2-cyano-3-(methylamino)-3-phenylprop-2-enoate
CID 10823341
2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate
CID 157233929
ethyl 2-oxo-2-phenylacetate
CID 15349
(E)-3-phenacyloxy-2-phenylbut-2-enenitrile
CID 6393671
ethyl (E)-4-methoxy-2-methyl-3-phenylbut-2-enoate
CID 103465005
ethyl 2-oxo-2-[2-(1-phenylethenyl)hydrazinyl]acetate
CID 2274410
ethyl 3-hydroxy-2-phenylbut-2-enoate
CID 138115443

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-cyano-2-methyl-3-phenylprop-2-enoate?
The IUPAC name of ethyl (E)-3-cyano-2-methyl-3-phenylprop-2-enoate (CID 11195261) is ethyl (E)-3-cyano-2-methyl-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-cyano-2-methyl-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-cyano-2-methyl-3-phenylprop-2-enoate is CCOC(=O)/C(C)=C(/C#N)c1ccccc1.
What is the InChIKey of ethyl (E)-3-cyano-2-methyl-3-phenylprop-2-enoate?
The InChIKey is ZCSUPLBIODAFJD-BENRWUELSA-N. The full InChI is InChI=1S/C13H13NO2/c1-3-16-13(15)10(2)12(9-14)11-7-5-4-6-8-11/h4-8H,3H2,1-2H3/b12-10-.
What are the key properties of ethyl (E)-3-cyano-2-methyl-3-phenylprop-2-enoate?
ethyl (E)-3-cyano-2-methyl-3-phenylprop-2-enoate has a molecular weight of 215.25 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-cyano-2-methyl-3-phenylprop-2-enoate is sourced from PubChem (CID 11195261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).