ethyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate

C13H13NO2 — CID 682087

IUPACethyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(C)cc1
InChIInChI=1S/C13H13NO2/c1-3-16-13(15)12(9-14)8-11-6-4-10(2)5-7-11/h4-8H,3H2,1-2H3/b12-8+
InChIKeyKKIZDEFOEGGSKX-XYOKQWHBSA-N
MW215.25 g/mol
LogP2.47
Rot. Bonds3

About ethyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate

ethyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate (PubChem CID 682087) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
PubChem CID682087
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Nameethyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(C)cc1
InChIInChI=1S/C13H13NO2/c1-3-16-13(15)12(9-14)8-11-6-4-10(2)5-7-11/h4-8H,3H2,1-2H3/b12-8+
InChIKeyKKIZDEFOEGGSKX-XYOKQWHBSA-N
XLogP2.47
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 ≤ 52.47
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate (CID 682087) is ethyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate is CCOC(=O)/C(C#N)=C/c1ccc(C)cc1.
What is the InChIKey of ethyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is KKIZDEFOEGGSKX-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H13NO2/c1-3-16-13(15)12(9-14)8-11-6-4-10(2)5-7-11/h4-8H,3H2,1-2H3/b12-8+.
What are the key properties of ethyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
ethyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 215.25 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 682087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).