3,3-Dimethyl-5-nitroindolin-2-one

Base Information

• Chemical Name: 3,3-Dimethyl-5-nitroindolin-2-one
• CAS No.: 100511-00-0
• Molecular Formula: C10H10N2O3
• Molecular Weight: 206.201
• Hs Code.: 2933790090
• DSSTox Substance ID: DTXSID90573157
• Wikidata: Q82461752
• Mol file: 100511-00-0.mol

Synonyms:3,3-Dimethyl-5-nitroindolin-2-one;100511-00-0;3,3-DIMETHYL-5-NITRO-1H-INDOL-2-ONE;2H-INDOL-2-ONE, 1,3-DIHYDRO-3,3-DIMETHYL-5-NITRO-;MFCD13191795;5-Nitrodimethylindolinon;SCHEMBL1841727;3,3-DIMETHYL-5-NITRO-1,3-DIHYDRO-INDOL-2-ONE;SCHEMBL14401666;AMY5605;DTXSID90573157;UMHSOWVJQJFESZ-UHFFFAOYSA-N;CS1695;AKOS016011384;PB30060;NS-02212;CS-0036634;A897422;3,3-Dimethyl-5-nitro-1,3-dihydro-2H-indol-2-one;3,3-dimethyl-5-nitro-2,3-dihydro-1H-indol-2-one

Chemical Property of 3,3-Dimethyl-5-nitroindolin-2-one

Chemical Property:

• Boiling Point: 384.8±42.0 °C(Predicted)
• PKA: 12.69±0.40(Predicted)
• PSA: 78.41000
• Density: 1.278±0.06 g/cm3(Predicted)
• LogP: 2.43280
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 206.06914219
• Heavy Atom Count: 15
• Complexity: 308

Purity/Quality:

97% ^*data from raw suppliers

3,3-Dimethyl-5-nitroindolin-2-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(C2=C(C=CC(=C2)[N+](=O)[O-])NC1=O)C

Technology Process of 3,3-Dimethyl-5-nitroindolin-2-one

There total 4 articles about 3,3-Dimethyl-5-nitroindolin-2-one 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: 63.0%

3,3-dimethyloxindole (19155-24-9) → 1,3-Dihydro-3,3-dimethyl-5-nitro-2H-indol-2-one (100511-00-0)

Guidance literature:

With sulfuric acid; nitric acid; at 20 ℃; for 12h;

DOI:10.1021/jm800052b

Reference yield:

3-methylindolin-2-one (1504-06-9) → 1,3-Dihydro-3,3-dimethyl-5-nitro-2H-indol-2-one (100511-00-0)

Guidance literature:

Multi-step reaction with 2 steps

1.1: n-butyllithium / tetrahydrofuran; hexane / 0.5 h / -78 °C

1.2: 2 h / -78 - 20 °C

2.1: sulfuric acid; nitric acid / 5 h / -40 - 20 °C

With n-butyllithium; sulfuric acid; nitric acid; In tetrahydrofuran; hexane;

Reference yield:

isobutyraldehyde-(4-nitro-phenylhydrazone) (3078-04-4) → 1,3-Dihydro-3,3-dimethyl-5-nitro-2H-indol-2-one (100511-00-0)

Guidance literature:

With ethanol; hydrogen; zinc(II) chloride; Behandeln des Reaktionsprodukts mit wss.Kaliumpermanganat-Loesung und wss.Natronlauge;

DOI:10.1007/BF01532316

upstream raw materials:

isobutyraldehyde-(4-nitro-phenylhydrazone)

3,3-dimethyloxindole

3-methylindolin-2-one

Downstream raw materials:

5-amino-3,3-dimethyl-2-indolinone

1-Benzyl-1,3-dihydro-3,3-dimethyl-5-nitro-2H-indol-2-one

C₁₈H₁₈N₂O₅S

C₁₇H₁₅ClN₂O₃

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