Methane → N-(3-methylpent-1-yn-3-yl)-4-acetamido-3-nitrobenzamide

HRID 201362

Reaction equation

HRID 201362 reaction equation
[C:1]([CH3:2])(=[O:3])[NH:4][c:5]1[c:6]([N+:14](=[O:15])[O-:16])[cH:7][c:8]([C:9](=[O:10])[OH:11])[cH:12][cH:13]1.[CH3:36][CH2:37][O:38][C:39](=[O:40])[CH3:41].[CH3:43][CH2:44][N:45]([CH2:46][CH3:47])[CH2:48][CH3:49].[CH4:27].[ClH:28].[NH2:29][C:30]([C:31]#[CH:32])([CH2:33][CH3:34])[CH3:35].[O:17]1[CH2:18][CH2:19][CH2:20][CH2:21]1.[OH2:42].[S:22]([Cl:23])([Cl:24])(=[O:25])=[O:26]>>[C:1]([CH3:2])(=[O:3])[NH:4][c:5]1[c:6]([N+:14](=[O:15])[O-:16])[cH:7][c:8]([C:9](=[O:11])[NH:29][C:30]([C:31]#[CH:32])([CH2:33][CH3:34])[CH3:35])[cH:12][cH:13]1

Participants

10

Reactant 9

HCID 297MethaneHCID 313Hydrochloric AcidHCID 962WaterHCID 8028TetrahydrofuranHCID 8471TriethylamineHCID 8857Ethyl AcetateHCID 24648Sulfuryl chlorideHCID 737584-Acetamido-3-nitrobenzoic acidHCID 2477693-Methylpent-1-yn-3-amine

Product 1

HCID 17760175N-(3-methylpent-1-yn-3-yl)-4-acetamido-3-nitrobenzamide

Sources & evidence

ORD record
ord-7920a9f1c9c94377bf6b66a4d78d2b5e
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Linked notes

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