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CHEBI:48381 - 3-O-methylentacapone

ChEBI IDCHEBI:48381
ChEBI Name3-O-methylentacapone
Stars
ASCII Name3-O-methylentacapone
DefinitionA C-nitro compound that is entacapone in which the phenolic hydroxy group that is meta to the nitro group has been converted into the corresponding methyl ether.
Last Modified28 April 2020
Submitterhcourrier
DownloadsMolfile
FormulaC15H17N3O5
Net Charge0
Average Mass319.317
Monoisotopic Mass319.11682
SMILESCCN(CC)C(=O)/C(C#N)=C/c1cc(OC)c(O)c([N+](=O)[O-])c1
InChIInChI=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+
InChIKeyMAZRYCCTAIVEQP-IZZDOVSWSA-N
ChEBI Ontology
Outgoing Relation(s)
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)acrylamidePatent
Manual XrefsDatabases
WO2005063693Patent
Registry NumbersSources
Reaxys:14426069Reaxys