CHEBI:48381 - 3-O-methylentacapone

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 3-O-methylentacapone
ChEBI ID CHEBI:48381
ChEBI ASCII Name 3-O-methylentacapone
Definition A C-nitro compound that is entacapone in which the phenolic hydroxy group that is meta to the nitro group has been converted to the corresponding methyl ether.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C15H17N3O5
Net Charge 0
Average Mass 319.31270
Monoisotopic Mass 319.11682
InChI InChI=1S/C15H17N3O5/c1-4-17(5-2)15(20)11(9-16)6-10-7-12(18(21)22)14(19)13(8-10)23-3/h6-8,19H,4-5H2,1-3H3/b11-6+
InChIKey MAZRYCCTAIVEQP-IZZDOVSWSA-N
SMILES CCN(CC)C(=O)C(\C#N)=C\c1cc(OC)c(O)c(c1)[N+]([O-])=O
ChEBI Ontology
Outgoing 3-O-methylentacapone (CHEBI:48381) has functional parent 5-nitrovanillin (CHEBI:48385)
3-O-methylentacapone (CHEBI:48381) has functional parent entacapone (CHEBI:4798)
3-O-methylentacapone (CHEBI:48381) is a 2-nitrophenols (CHEBI:86421)
3-O-methylentacapone (CHEBI:48381) is a aromatic ether (CHEBI:35618)
3-O-methylentacapone (CHEBI:48381) is a monocarboxylic acid amide (CHEBI:29347)
3-O-methylentacapone (CHEBI:48381) is a nitrile (CHEBI:18379)
IUPAC Name
(2E)-2-cyano-N,N-diethyl-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
Synonym Source
N,N-diethyl-2-cyano-3-(-3-methoxy-4-hydroxy-5-nitrophenyl)acrylamide Patent
Manual Xref Database
WO2005063693 Patent
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Registry Number Type Source
14426069 Reaxys Registry Number Reaxys
Last Modified
21 October 2015