HRID163011

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

HCID713

Formamide

CH3NO

HCID813

Potassium cation

K+

HCID7918

Acetic anhydride

C4H6O3

HCID24350

Copper(1+) iodide; Copper(I) iodide; Cuprous iodide; Cuprous iodide (CuI)

CuI

HCID31272

Butyl acetate

C6H12O2

结构：CCN(CC)c1ccc(N=Nc2c(Br)cc([N+](=O)[O-])cc2[N+](=O)[O-])c(NC(C)=O)c1

HCID104287

N-(2-((2-Bromo-4,6-dinitrophenyl)azo)-5-(diethylamino)phenyl)acetamide

C18H19BrN6O5

PRODUCTS

生成物

结构：CCN(CC)c1ccc(N=Nc2c(C#N)cc([N+](=O)[O-])cc2[N+](=O)[O-])c(NC(C)=O)c1

HCID90383

N-(2-((2-Cyano-4,6-dinitrophenyl)azo)-5-(diethylamino)phenyl)acetamide

C19H19N7O5

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-4ec5dc6c56b24ec2bafd3b1d094d01b1
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[Br:1][c:2]1[c:3]([N:14]=[N:15][c:16]2[c:17]([NH:27][C:28]([CH3:29])=[O:30])[cH:18][c:19]([N:22]([CH2:23][CH3:24])[CH2:25][CH3:26])[cH:20][cH:21]2)[c:4]([N+:11](=[O:12])[O-:13])[cH:5][c:6]([N+:8](=[O:9])[O-:10])[cH:7]1.[C:48]([O:49][CH2:50][CH2:51][CH2:52][CH3:53])(=[O:54])[CH3:55].[CH3:32][C:33](=[O:34])[O-:35].[CH3:39][C:40]([O:41][C:42](=[O:43])[CH3:44])=[O:45].[CH:36](=[O:37])[NH2:38].[Cu:46][I:47].[K+:31]>>[c:2]1([C:36]#[N:38])[c:3]([N:14]=[N:15][c:16]2[c:17]([NH:27][C:28]([CH3:29])=[O:30])[cH:18][c:19]([N:22]([CH2:23][CH3:24])[CH2:25][CH3:26])[cH:20][cH:21]2)[c:4]([N+:11](=[O:12])[O-:13])[cH:5][c:6]([N+:8](=[O:9])[O-:10])[cH:7]1