Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID011426

Phytochemical name: 1-(2-Thienyl)-2-propyn-1-one 2,4-dinitrophenyl hydrazone

Synonymous chemical names:
1-(2-thienyl)-2-propyn-1-one 2,4-dinitrophenyl hydrazone

External chemical identifiers:
CID:CID_628931

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Chemical structure information

SMILES:
C#CC(=NNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])c1cccs1

InChI:
InChI=1S/C13H8N4O4S/c1-2-10(13-4-3-7-22-13)14-15-11-6-5-9(16(18)19)8-12(11)17(20)21/h1,3-8,15H

InChIKey:
RVKOTONVDSZJBJ-UHFFFAOYSA-N

DeepSMILES:
C#CC=NNcccccc6[N+]=O)[O-]))))[N+]=O)[O-]))))))))ccccs5

Functional groups:
C#CC(c)=NNc, c[N+](=O)[O-], csc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=NNc1ccccc1)c1cccs1

Scaffold Graph/Node level:
C1CCC(NNCC2CCCS2)CC1

Scaffold Graph level:
C1CCC(CCCC2CCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Nitrobenzenes

NP-Likeness score: -1.889

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Chemical structure download