Monday, April 09, 2007

UC0233

Name: alpha-cyano-4-hydroxycinnamic acid
SMILES: Oc1ccc(/C=C(\C#N)C(O)=O)cc1
InChI=1/C10H7NO3/c11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h1-5,12H,(H,13,14)/b8-5+

1 Comments:

At 19/6/07 21:25, Anonymous Harry B. Gottlieb said...

If you intend the stereochemical configuration drawn, as I infer from the isomeric Smiles, you may want to include a stereochemical descriptor in the chemical name. "Cinnamic acid" is stereochemically ambiguous to some, and with the cyano group added, the ambiguity likely grows.

Another name of possible value in checking Chemical Abstracts under 2-Propenoic acid is: (2E)-2-cyano-3-(4-hydroxyphenyl)-2-propenoic acid.

 

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