CHEBI:174791 - 4'-tert-Butyl-2',6'-dimethyl-3',5'-dinitroacetophenone

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 4'-tert-Butyl-2',6'-dimethyl-3',5'-dinitroacetophenone
ChEBI ID CHEBI:174791
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C14H18N2O5
Net Charge 0
Average Mass 294.307
Monoisotopic Mass 294.12157
InChI InChI=1S/C14H18N2O5/c1-7-10(9(3)17)8(2)13(16(20)21)11(14(4,5)6)12(7)15(18)19/h1-6H3
InChIKey WXCMHFPAUCOJIG-UHFFFAOYSA-N
SMILES [O-][N+](=O)C1=C(C(C)(C)C)C([N+]([O-])=O)=C(C(=C1C)C(=O)C)C
ChEBI Ontology
Outgoing 4'-tert-Butyl-2',6'-dimethyl-3',5'-dinitroacetophenone (CHEBI:174791) is a aromatic ketone (CHEBI:76224)
IUPAC Name
1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanone
Manual Xrefs Databases
6417 ChemSpider
HMDB0031865 HMDB
View more database links
Registry Number Type Source
81-14-1 CAS Registry Number ChemIDplus