Summary

IMPPAT Phytochemical identifier: IMPHY003099

Phytochemical name: N-[[5,8-dimethoxy-6-nitro-2-(trifluoromethyl)quinolin-4-yl]methylidene]hydroxylamine

Synonymous chemical names:
acetylneotrichilenone

External chemical identifiers:
CID:298061

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Chemical structure information

SMILES:
ON=Cc1cc(nc2c1c(OC)c(cc2OC)[N+](=O)[O-])C(F)(F)F

InChI:
InChI=1S/C13H10F3N3O5/c1-23-8-4-7(19(21)22)12(24-2)10-6(5-17-20)3-9(13(14,15)16)18-11(8)10/h3-5,20H,1-2H3

InChIKey:
MPSPJTPSXMKFKV-UHFFFAOYSA-N

DeepSMILES:
ON=Ccccncc6cOC))ccc6OC))))[N+]=O)[O-])))))))CF)F)F

Functional groups:
CF, cC=NO, cOC, c[N+](=O)[O-], cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2ncccc2c1

Scaffold Graph/Node level:
C1CCC2NCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

ClassyFire Subclass: Nitroquinolines and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: -0.9

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Chemical structure download