3-[2-(2-cyanoethenyl)phenyl]propanoic acid

C12H11NO2 — CID 169483905

IUPAC3-[2-(2-cyanoethenyl)phenyl]propanoic acid
SMILESN#CC=Cc1ccccc1CCC(=O)O
InChIInChI=1S/C12H11NO2/c13-9-3-6-10-4-1-2-5-11(10)7-8-12(14)15/h1-6H,7-8H2,(H,14,15)
InChIKeyYSAMNVGMLXHAAD-UHFFFAOYSA-N
MW201.22 g/mol
LogP2.24
Rot. Bonds4

About 3-[2-(2-cyanoethenyl)phenyl]propanoic acid

3-[2-(2-cyanoethenyl)phenyl]propanoic acid (PubChem CID 169483905) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is 3-[2-(2-cyanoethenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-cyanoethenyl)phenyl]propanoic acid
PubChem CID169483905
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Name3-[2-(2-cyanoethenyl)phenyl]propanoic acid
SMILESN#CC=Cc1ccccc1CCC(=O)O
InChIInChI=1S/C12H11NO2/c13-9-3-6-10-4-1-2-5-11(10)7-8-12(14)15/h1-6H,7-8H2,(H,14,15)
InChIKeyYSAMNVGMLXHAAD-UHFFFAOYSA-N
XLogP2.24
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethylphenyl)prop-2-enenitrile
CID 76943440
3-[2-(3-aminoprop-1-enyl)phenyl]propanoic acid
CID 169464036
3-[2-(3-acetylsulfanylprop-1-enyl)phenyl]propanoic acid
CID 169457748
3-[2-[(Z)-tridec-1-enyl]phenyl]propanoic acid
CID 70431836
3-[2-(4-azidobut-1-enyl)phenyl]propanoic acid
CID 170485805
2-(2-cyanoethenyl)benzamide
CID 131884772
3-[2-(2-sulfanylethyl)phenyl]propanoic acid
CID 130239903
3-(2-fluorophenyl)propanoic acid
CID 2063866
1-[2-[(E)-2-phenylethenyl]phenyl]pentan-3-one
CID 102380406
5-(2-ethenylphenyl)pentanoic acid
CID 91512730
4-[4-(2-cyanoethenyl)phenyl]-4-oxobutanoic acid
CID 169484261
2-(2-cyanoethenyl)-6-methylbenzoic acid
CID 169483683

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-cyanoethenyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-(2-cyanoethenyl)phenyl]propanoic acid (CID 169483905) is 3-[2-(2-cyanoethenyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-(2-cyanoethenyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-(2-cyanoethenyl)phenyl]propanoic acid is N#CC=Cc1ccccc1CCC(=O)O.
What is the InChIKey of 3-[2-(2-cyanoethenyl)phenyl]propanoic acid?
The InChIKey is YSAMNVGMLXHAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c13-9-3-6-10-4-1-2-5-11(10)7-8-12(14)15/h1-6H,7-8H2,(H,14,15).
What are the key properties of 3-[2-(2-cyanoethenyl)phenyl]propanoic acid?
3-[2-(2-cyanoethenyl)phenyl]propanoic acid has a molecular weight of 201.22 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-cyanoethenyl)phenyl]propanoic acid is sourced from PubChem (CID 169483905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).