Summary

IMPPAT Phytochemical identifier: IMPHY016162

Phytochemical name: 2,3,1-Benzodiazaborine, 1,2-dihydro-1-methyl-

Synonymous chemical names:
1,2-dihydro-1-methyl-2,3,1-benzodiazaborine

External chemical identifiers:
CID:589005

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Chemical structure information

SMILES:
Cb1[nH]ncc2c1cccc2

InChI:
InChI=1S/C8H9BN2/c1-9-8-5-3-2-4-7(8)6-10-11-9/h2-6,11H,1H3

InChIKey:
APSCAXKGZJHSAU-UHFFFAOYSA-N

DeepSMILES:
Cb[nH]nccc6cccc6

Functional groups:
CB1ccC=NN1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
B1NN=Cc2ccccc21

Scaffold Graph/Node level:
B1NNCC2CCCCC12

Scaffold Graph level:
C1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: -0.133

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Chemical structure download