Compound Identification
SMILES
COC1=CC(NC=C(C#N)C2=NC(=CS2)C2=CC(=CC=C2)[N+]([O-])=O)=CC(OC)=C1OC
InChIKey
InChIKey=IFDJCOVYJLXXBS-UHFFFAOYSA-N
Formula
C21H18N4O5S
Mass
438.46
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
Aminophenyl ethers Methoxyanilines Phenoxy compounds Anisoles Nitroaromatic compounds Methoxybenzenes 2,4-disubstituted thiazoles Alkyl aryl ethers Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Enamines Nitriles Organic zwitterions Organic oxides Hydrocarbon derivatives Organic salts
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Aminophenyl ether - Nitrobenzene - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Methoxybenzene - Aniline or substituted anilines - Phenol ether - 2,4-disubstituted 1,3-thiazole - Alkyl aryl ether - Azole - Heteroaromatic compound - Thiazole - C-nitro compound - Organic nitro compound - Enamine - Ether - Carbonitrile - Nitrile - Azacycle - Organic oxoazanium - Organoheterocyclic compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic salt - Organic zwitterion - Organic oxygen compound - Amine - Cyanide - 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