Ammonium → 4,4-Dimethyl-7-nitro-3,4-dihydroisoquinolin-1(2H)-one

HRID 688940Notes

Reaction equation

HRID 688940 reaction equation
[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][N:8]2[C:9](=[O:23])[c:10]3[cH:11][c:12]([N+:20](=[O:21])[O-:22])[cH:13][cH:14][c:15]3[C:16]([CH3:18])([CH3:19])[CH2:17]2)[cH:24][cH:25]1.[CH3:32][C:33]#[N:34].[Ce:31].[N+:26]([O-:27])([O-:28])=[O:29].[NH4+:30].[OH2:35]>>[NH:8]1[C:9](=[O:23])[c:10]2[cH:11][c:12]([N+:20](=[O:21])[O-:22])[cH:13][cH:14][c:15]2[C:16]([CH3:18])([CH3:19])[CH2:17]1

Participants

7

Reactant 6

HCID 223AmmoniumHCID 943NitrateHCID 962WaterHCID 6342AcetonitrileHCID 23974CeriumHCID 219593622-(4-Methoxy-benzyl)-4,4-dimethyl-7-nitro-3,4-dihydro-2H-isoquinolin-1-one

Product 1

HCID 142099534,4-Dimethyl-7-nitro-3,4-dihydroisoquinolin-1(2H)-one

Sources & evidence

ORD record
ord-2aecd0eb0e2d43ae8f95bdfb0d19bb5e
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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