(1-Methyl-1H-pyrrol-2-yl)(4-nitrophenyl)methanone

Base Information

• Chemical Name: (1-Methyl-1H-pyrrol-2-yl)(4-nitrophenyl)methanone
• CAS No.: 157846-99-6
• Molecular Formula: C12H10N2O3
• Molecular Weight: 230.223
• DSSTox Substance ID: DTXSID70368003
• Nikkaji Number: J1.946.881J
• Wikidata: Q82154271
• Mol file: 157846-99-6.mol

Synonyms:157846-99-6;Oprea1_354546;(1-Methyl-1H-pyrrol-2-yl)(4-nitrophenyl)methanone;SCHEMBL6324751;DTXSID70368003;BCYUCOTXUBWXBX-UHFFFAOYSA-N;AKOS003629934;1-Methyl-2-(4-nitrobenzoyl)-1H-pyrrole;(1-Methyl-1H-pyrrol-2-yl)(4-nitrophenyl)-methanone;Z56774154;(4-nitro-phenyl)-(1-methyl-1H-pyrrol-2-yl)-methanone

Chemical Property of (1-Methyl-1H-pyrrol-2-yl)(4-nitrophenyl)methanone

Chemical Property:

• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 230.06914219
• Heavy Atom Count: 17
• Complexity: 305

Purity/Quality:

99.90% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=CC=C1C(=O)C2=CC=C(C=C2)[N+](=O)[O-]

Technology Process of (1-Methyl-1H-pyrrol-2-yl)(4-nitrophenyl)methanone

There total 8 articles about (1-Methyl-1H-pyrrol-2-yl)(4-nitrophenyl)methanone which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 91.0%

4-nitrothiobenzoic acid S-p-tolyl ester (28122-84-1) + 1-methyl-2-(tributyltin)pyrrole (118486-97-8) → (1-methyl-1H-pyrrol-2-yl)-(4-nitrophenyl)-methanone (157846-99-6)

Guidance literature:

With trifuran-2-yl-phosphane; ((diphenylphosphoryl)oxy)copper(I); tris(dibenzylideneacetone)dipalladium ⁽⁰⁾; In tetrahydrofuran; at 50 ℃; for 7h;

DOI:10.1021/ol034962x

Reference yield: 91.0%

N-Methylpyrrole (96-54-8) + N-cyclohexyl-4-nitrobenzamide (7506-46-9) → (1-methyl-1H-pyrrol-2-yl)-(4-nitrophenyl)-methanone (157846-99-6)

Guidance literature:

N-cyclohexyl-4-nitrobenzamide; With 2-fluoropyridine; trifluoromethylsulfonic anhydride; In dichloromethane; at -78 - 0 ℃; for 0.166667h; Inert atmosphere;

N-Methylpyrrole; In dichloromethane; at 0 - 20 ℃; Inert atmosphere;

With hydrogenchloride; water; In ethanol; for 2h; chemoselective reaction; Inert atmosphere; Reflux;

DOI:10.1021/acs.joc.6b01647

Reference yield: 74.0%

N-Methylpyrrole (96-54-8) + 4-nitro-benzoyl chloride (122-04-3) → (1-methyl-1H-pyrrol-2-yl)-(4-nitrophenyl)-methanone (157846-99-6)

Guidance literature:

With DBN; In toluene; at 115 ℃; for 4h; regioselective reaction; Inert atmosphere;

DOI:10.1021/ol1025348

upstream raw materials:

N-Methylpyrrole

4-nitro-benzoyl chloride

1H-1,2,3-benzotriazol-1-yl-4-nitrophenylmethanone

4-nitrothiobenzoic acid S-p-tolyl ester

Downstream raw materials:

2-Chloro-1-[5-(4-nitrobenzoyl)-1-methyl-1H-pyrrol-3-yl]-ethanone

(2R)-2-{1-methyl-5-[(4-nitrophenyl)carbonyl]-1H-pyrrol-3-yl}-2-hydroxyacetic acid n-butyl ester

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