Compound Identification
SMILES
CC1=C[N+](=CC=C1)[C@H]1[C@@H]([C@H](C#N)C([S-])=N[C@]1(O)C1CC1)C1=CC=C(C=C1)[N+]([O-])=O
InChIKey
InChIKey=XOFKPCLFVAKKEL-JTJHWIPRSA-N
Formula
C21H20N4O3S
Mass
408.48
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Benzenoids
-
Class
Benzene and substituted derivatives
- Subclass Nitrobenzenes
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Class
Benzene and substituted derivatives
-
Superclass
Benzenoids
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Nitrobenzenes
Intermediate Tree Nodes
Not available
Direct Parent
Nitrobenzenes
Alternative Parents
Nitroaromatic compounds Tetrahydropyridines Methylpyridines Pyridinium derivatives Cyclic imidothioic acids Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Alkanolamines Azacyclic compounds Organic oxoazanium compounds Nitriles Organic oxides Hydrocarbon derivatives Organic salts Organic zwitterions Organooxygen compounds Organosulfur compounds
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Nitrobenzene - Nitroaromatic compound - Methylpyridine - Tetrahydropyridine - Hydropyridine - Pyridine - Pyridinium - Heteroaromatic compound - Cyclic imidothioic acid - C-nitro compound - Organic nitro compound - Alkanolamine - Carbonitrile - Nitrile - Organic oxoazanium - Azacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Organosulfur compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organic zwitterion - Organic oxygen compound - Cyanide - Organic salt - Organonitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
External Descriptors
Not available