CHEBI:74932 - SureCN668028

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ChEBI Name SureCN668028
ChEBI ID CHEBI:74932
Definition A nitrile that is phenylacetonitrile substituted by a carboxy and a methoxy group at positions 1 and 3 respectively.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C10H9NO3
Net Charge 0
Average Mass 191.18340
Monoisotopic Mass 191.05824
InChI InChI=1S/C10H9NO3/c1-14-9-4-2-3-8(10(12)13)7(9)5-6-11/h2-4H,5H2,1H3,(H,12,13)
InChIKey GVJMTMMPLOGKCG-UHFFFAOYSA-N
SMILES COc1cccc(C(O)=O)c1CC#N
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
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ChEBI Ontology
Outgoing SureCN668028 (CHEBI:74932) has functional parent phenylacetonitrile (CHEBI:25979)
SureCN668028 (CHEBI:74932) has role metabolite (CHEBI:25212)
SureCN668028 (CHEBI:74932) is a aromatic ether (CHEBI:35618)
SureCN668028 (CHEBI:74932) is a methoxybenzoic acid (CHEBI:25238)
SureCN668028 (CHEBI:74932) is a nitrile (CHEBI:18379)
IUPAC Name
2-(cyanomethyl)-3-methoxybenzoic acid
Registry Number Type Source
14502141 Reaxys Registry Number Reaxys
Last Modified
02 September 2013