4-[4-(2-cyanoethenyl)phenyl]-4-oxobutanoic acid

C13H11NO3 — CID 169484261

IUPAC4-[4-(2-cyanoethenyl)phenyl]-4-oxobutanoic acid
SMILESN#CC=Cc1ccc(C(=O)CCC(=O)O)cc1
InChIInChI=1S/C13H11NO3/c14-9-1-2-10-3-5-11(6-4-10)12(15)7-8-13(16)17/h1-6H,7-8H2,(H,16,17)
InChIKeyRZKDQOIKXJDIOC-UHFFFAOYSA-N
MW229.24 g/mol
LogP2.27
Rot. Bonds5

About 4-[4-(2-cyanoethenyl)phenyl]-4-oxobutanoic acid

4-[4-(2-cyanoethenyl)phenyl]-4-oxobutanoic acid (PubChem CID 169484261) has the molecular formula C13H11NO3 and a molecular weight of 229.24 g/mol. Its IUPAC name is 4-[4-(2-cyanoethenyl)phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(2-cyanoethenyl)phenyl]-4-oxobutanoic acid
PubChem CID169484261
Molecular FormulaC13H11NO3
Molecular Weight229.24 g/mol
Exact Mass229.07
IUPAC Name4-[4-(2-cyanoethenyl)phenyl]-4-oxobutanoic acid
SMILESN#CC=Cc1ccc(C(=O)CCC(=O)O)cc1
InChIInChI=1S/C13H11NO3/c14-9-1-2-10-3-5-11(6-4-10)12(15)7-8-13(16)17/h1-6H,7-8H2,(H,16,17)
InChIKeyRZKDQOIKXJDIOC-UHFFFAOYSA-N
XLogP2.27
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(4-acetylphenyl)prop-2-enenitrile
CID 45085761
4-oxo-4-[4-(4-sulfanylbut-1-enyl)phenyl]butanoic acid
CID 170479249
ethyl 2-[4-(2-cyanoethenyl)phenyl]-2-oxoacetate
CID 169484262
tert-butyl 4-(2-cyanoethenyl)benzoate
CID 169484255
CID 89129165
CID 89129165
(E)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile
CID 129087313
3-[2-(2-cyanoethenyl)phenyl]propanoic acid
CID 169483905
4-[4-(2-hydroxyethylsulfanyl)phenyl]-4-oxobutanoic acid
CID 82165387
3-(4-iodophenyl)prop-2-enenitrile
CID 67242782
(E)-5-oxo-5-phenylpent-2-enenitrile
CID 15568412
ethyl 4-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]-4-oxobutanoate
CID 169481133
4-(4-cyano-3-nitrophenyl)-4-oxobutanoic acid
CID 21450224

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-cyanoethenyl)phenyl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(2-cyanoethenyl)phenyl]-4-oxobutanoic acid (CID 169484261) is 4-[4-(2-cyanoethenyl)phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(2-cyanoethenyl)phenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(2-cyanoethenyl)phenyl]-4-oxobutanoic acid is N#CC=Cc1ccc(C(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[4-(2-cyanoethenyl)phenyl]-4-oxobutanoic acid?
The InChIKey is RZKDQOIKXJDIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c14-9-1-2-10-3-5-11(6-4-10)12(15)7-8-13(16)17/h1-6H,7-8H2,(H,16,17).
What are the key properties of 4-[4-(2-cyanoethenyl)phenyl]-4-oxobutanoic acid?
4-[4-(2-cyanoethenyl)phenyl]-4-oxobutanoic acid has a molecular weight of 229.24 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-cyanoethenyl)phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 169484261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).