Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018309

Phytochemical name: Cyclohexanone, 2-(2-nitro-1(5h)-phenazinylidene)-

Synonymous chemical names:
Cyclohexanone, 2-(2-nitro-1(5H)-phenazinylidene)-

External chemical identifiers:
CID:CID_629431

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Chemical structure information

SMILES:
OC1=C(CCCC1)c1c(ccc2c1nc1ccccc1n2)[N+](=O)[O-]

InChI:
InChI=1S/C18H15N3O3/c22-16-8-4-1-5-11(16)17-15(21(23)24)10-9-14-18(17)20-13-7-3-2-6-12(13)19-14/h2-3,6-7,9-10,22H,1,4-5,8H2

InChIKey:
OHSPVDSNSKEFLB-UHFFFAOYSA-N

DeepSMILES:
OC=CCCCC6))))cccccc6ncccccc6n%10))))))))))))[N+]=O)[O-]

Functional groups:
cC(=C(O)C)C, cnc, c[N+](=O)[O-]

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C(c2cccc3nc4ccccc4nc23)CCCC1

Scaffold Graph/Node level:
C1CCC(C2CCCC3NC4CCCCC4NC32)CC1

Scaffold Graph level:
C1CCC(C2CCCC3CC4CCCCC4CC32)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Diazanaphthalenes

ClassyFire Subclass: Benzodiazines

NP-Likeness score: -0.406

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Chemical structure download