Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006151

Phytochemical name: (3Z)-3-diazo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

Synonymous chemical names:
3-diazo-1,7,7-trimethylbicyclo [2,2,1]heptan-2-one

External chemical identifiers:
CID:CID_136038713, SureChEMBL:SCHEMBL4279304

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Chemical structure information

SMILES:
[N-]=[N+]=C1C(=O)C2(C(C1CC2)(C)C)C

InChI:
InChI=1S/C10H14N2O/c1-9(2)6-4-5-10(9,3)8(13)7(6)12-11/h6H,4-5H2,1-3H3

InChIKey:
SXDZTOIWUJMSIH-UHFFFAOYSA-N

DeepSMILES:
[N-]=[N+]=CC=O)CCC5CC5)))C)C))C

Functional groups:
CC(=O)C(=[N+]=[N-])C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
[NH2+]=C1C(=O)C2CCC1C2

Scaffold Graph/Node level:
NC1C2CCC(C2)C1O

Scaffold Graph level:
CC1C2CCC(C2)C1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

NP-Likeness score: 1.538

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Chemical structure download