Hydrochloric Acid → 3-[3-(4,4-Dimethyl-2-oxo-1,4-dihydro-2H-benzo[d][1,3]oxazin-6-yl)Phenyl]propynenitrile

HRID 97811Notes

Reaction equation

[C:3](#[CH:4])[c:5]1[cH:6][c:7](-[c:11]2[cH:12][c:13]3[c:14]([cH:22][cH:23]2)[NH:15][C:16](=[O:21])[O:17][C:18]3([CH3:19])[CH3:20])[cH:8][cH:9][cH:10]1.[CH3:30][C:31]#[N:32].[CH3:34][S:35]([CH3:36])=[O:37].[Cl:24][Si:25]([CH3:26])([CH3:27])[CH3:28].[ClH:29].[I-:2].[Na+:1].[OH2:33]>>[C:3](#[C:4][C:31]#[N:32])[c:5]1[cH:6][c:7](-[c:11]2[cH:12][c:13]3[c:14]([cH:22][cH:23]2)[NH:15][C:16](=[O:21])[O:17][C:18]3([CH3:19])[CH3:20])[cH:8][cH:9][cH:10]1

Participants

Reactant 8

HCID 313Hydrochloric Acid

HCID 679Dimethyl Sulfoxide

HCID 923Sodium ion

HCID 962Water

HCID 6342Acetonitrile

HCID 6397Chlorotrimethylsilane

HCID 30165Iodide Ion

HCID 98141916-(3-Ethynyl-phenyl)-4,4-dimethyl-1,4-dihydro-benzo[d][1,3]oxazin-2-one

Product 1

HCID 98575553-[3-(4,4-Dimethyl-2-oxo-1,4-dihydro-2H-benzo[d][1,3]oxazin-6-yl)Phenyl]propynenitrile

Sources & evidence

ORD record: ord-7211ad3c878940f08ebe737e854c1858
Source dataset: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D

Reaction notes

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