Hexane → 4-[[2-(3,3-Dimethylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxybenzonitrile

HRID 126406

Reaction equation

HRID 126406 reaction equation
[CH2:1]([O:2][c:4]1[c:5](=[O:19])[c:6](=[O:18])[c:7]1[NH:8][c:9]1[c:10]([OH:17])[cH:11][c:12]([C:15]#[N:16])[cH:13][cH:14]1)[CH3:3].[CH3:20][C:21]([CH:22]([CH3:23])[NH2:24])([CH3:25])[CH3:26].[CH3:27][CH2:28][O:29][C:30](=[O:31])[CH3:32].[CH3:33][CH2:34][CH2:35][CH2:36][CH2:37][CH3:38]>>[c:4]1([NH:24][CH:22]([C:21]([CH3:20])([CH3:25])[CH3:26])[CH3:23])[c:5](=[O:19])[c:6](=[O:18])[c:7]1[NH:8][c:9]1[c:10]([OH:17])[cH:11][c:12]([C:15]#[N:16])[cH:13][cH:14]1

Participants

5

Reactant 4

HCID 8058HexaneHCID 8857Ethyl AcetateHCID 5209072-Butanamine, 3,3-dimethyl-HCID 105153373-Ethoxy-4-(2-hydroxy-4-cyanoanilino)-3-cyclobutene-1,2-dione

Product 1

HCID 105192524-[[2-(3,3-Dimethylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-hydroxybenzonitrile

Sources & evidence

ORD record
ord-d8e96f05cc404b178e6c6f10115cf38b
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Linked notes

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