ethyl 2-[4-(2-cyanoethenyl)phenyl]-2-oxoacetate

C13H11NO3 — CID 169484262

IUPACethyl 2-[4-(2-cyanoethenyl)phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(C=CC#N)cc1
InChIInChI=1S/C13H11NO3/c1-2-17-13(16)12(15)11-7-5-10(6-8-11)4-3-9-14/h3-8H,2H2,1H3
InChIKeyDIHDBKFTONPQSH-UHFFFAOYSA-N
MW229.23 g/mol
LogP1.97
Rot. Bonds4

About ethyl 2-[4-(2-cyanoethenyl)phenyl]-2-oxoacetate

ethyl 2-[4-(2-cyanoethenyl)phenyl]-2-oxoacetate (PubChem CID 169484262) has the molecular formula C13H11NO3 and a molecular weight of 229.23 g/mol. Its IUPAC name is ethyl 2-[4-(2-cyanoethenyl)phenyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-(2-cyanoethenyl)phenyl]-2-oxoacetate
PubChem CID169484262
Molecular FormulaC13H11NO3
Molecular Weight229.23 g/mol
Exact Mass229.07
IUPAC Nameethyl 2-[4-(2-cyanoethenyl)phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(C=CC#N)cc1
InChIInChI=1S/C13H11NO3/c1-2-17-13(16)12(15)11-7-5-10(6-8-11)4-3-9-14/h3-8H,2H2,1H3
InChIKeyDIHDBKFTONPQSH-UHFFFAOYSA-N
XLogP1.97
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(4-acetylphenyl)prop-2-enenitrile
CID 45085761
ethyl 2-[4-(3-acetamidoprop-1-enyl)phenyl]-2-oxoacetate
CID 169466378
ethyl 2-(4-hydroxyphenyl)-2-oxoacetate
CID 11715332
tert-butyl 4-(2-cyanoethenyl)benzoate
CID 169484255
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl 2-oxo-2-(4-propylphenyl)acetate
CID 2758899
4-[4-(2-cyanoethenyl)phenyl]-4-oxobutanoic acid
CID 169484261
ethyl 4-(2-cyanoethenyl)-1H-pyrrole-2-carboxylate
CID 169484609
ethyl 4-[2-(4-methylphenyl)ethenyl]benzoate
CID 176726544
ethyl (E)-3-(4-propanoylphenyl)prop-2-enoate
CID 18348054
ethyl 2-[4-(2-hydroxypropyl)phenyl]-2-oxoacetate
CID 117344546
ethyl 2-(4-methylphenyl)-2-oxoacetate;N-propylprop-2-enamide
CID 142529017

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-cyanoethenyl)phenyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-(2-cyanoethenyl)phenyl]-2-oxoacetate (CID 169484262) is ethyl 2-[4-(2-cyanoethenyl)phenyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-(2-cyanoethenyl)phenyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-(2-cyanoethenyl)phenyl]-2-oxoacetate is CCOC(=O)C(=O)c1ccc(C=CC#N)cc1.
What is the InChIKey of ethyl 2-[4-(2-cyanoethenyl)phenyl]-2-oxoacetate?
The InChIKey is DIHDBKFTONPQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c1-2-17-13(16)12(15)11-7-5-10(6-8-11)4-3-9-14/h3-8H,2H2,1H3.
What are the key properties of ethyl 2-[4-(2-cyanoethenyl)phenyl]-2-oxoacetate?
ethyl 2-[4-(2-cyanoethenyl)phenyl]-2-oxoacetate has a molecular weight of 229.23 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-cyanoethenyl)phenyl]-2-oxoacetate is sourced from PubChem (CID 169484262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).