112404-29-2

Basic information

• Product Name: 5,5-DIMETHYL-2-(2-(4-NITROPHENYL)-2-OXOETHYL)CYCLOHEXANE-1,3-DIONE
• Synonyms: 5,5-DIMETHYL-2-(2-(4-NITROPHENYL)-2-OXOETHYL)CYCLOHEXANE-1,3-DIONE
• CAS NO: 112404-29-2
• Molecular Formula: C₁₆H₁₇NO₅
• Molecular Weight: 303.31
• Mol File: 112404-29-2.mol
• Article Data: 4

Chemical Properties

• Appearance: /
• CAS DataBase Reference: 5,5-DIMETHYL-2-(2-(4-NITROPHENYL)-2-OXOETHYL)CYCLOHEXANE-1,3-DIONE(CAS DataBase Reference)
• NIST Chemistry Reference: 5,5-DIMETHYL-2-(2-(4-NITROPHENYL)-2-OXOETHYL)CYCLOHEXANE-1,3-DIONE(112404-29-2)
• EPA Substance Registry System: 5,5-DIMETHYL-2-(2-(4-NITROPHENYL)-2-OXOETHYL)CYCLOHEXANE-1,3-DIONE(112404-29-2)

Safety Data

• Hazardous Substances Data: 112404-29-2(Hazardous Substances Data)

Upstream product

• 99-81-0 4-Nitrophenacyl bromide 
• 126-81-8 dimedone 
• 100-19-6 (4-nitrophenyl)ethanone 

Downstream Products

• 112404-35-0 2-Benzyl-5,5-dimethyl-2-[2-(4-nitro-phenyl)-2-oxo-ethyl]-cyclohexane-1,3-dione 
• 112404-32-7 2,5,5-Trimethyl-2-[2-(4-nitro-phenyl)-2-oxo-ethyl]-cyclohexane-1,3-dione 
• 675106-33-9 6,6-dimethyl-2-(4-nitrophenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydroindol-4-one 
• 675106-35-1 6,6-dimethyl-2-(4-nitrophenyl)-1-(4-chlorophenyl)-1,5,6,7-tetrahydroindol-4-one 
• 675106-34-0 6,6-dimethyl-2-(4-nitrophenyl)-1-(4-methoxyphenyl)-1,5,6,7-tetrahydroindol-4-one 
• 675106-38-4 6,6-dimethyl-bis-1,2-(4-nitrophenyl)-1,5,6,7-tetrahydroindol-4-one 
• 675106-32-8 6,6-dimethyl-2-(4-nitrophenyl)-1-phenyl-4,5,6,7-tetrahydro-1H-4-indolone 
• 675106-40-8 6,6-dimethyl-2-(4-nitrophenyl)-1-(3-chlorophenyl)-1,5,6,7-tetrahydroindol-4-one 
• 96757-28-7 1-(4-fluorophenyl)-6,6-dimethyl-2-(4-nitrophenyl)-1,5,6,7-tetrahydro-4H-indol-4-one 
• 675106-36-2 6,6-dimethyl-2-(4-nitrophenyl)-1-(4-bromophenyl)-1,5,6,7-tetrahydroindol-4-one 
• 713139-92-5 1-(2-hydroxyethyl)-6,6-dimethyl-2-(4-nitrophenyl)-1,5,6,7-tetrahydro-4H-indol-4-one 
• 890827-19-7 6,6-dimethyl-2-(4-nitrophenyl)-1-phenyl-1,5,6,7-tetrahydroindol-4-one oxime 
• 890827-54-0 6,6-dimethyl-2-(4-nitrophenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydroindol-4-one oxime 
• 890827-61-9 6,6-dimethyl-2-(4-nitrophenyl)-1-(4-methoxyphenyl)-1,5,6,7-tetrahydroindol-4-one oxime 

Relevant articles and documents

Nucleus-independent chemical shift (NICS) as a criterion for the design of new antifungal benzofuranones

The assertion made by Wu et al. that aromaticity may have considerable implications for molecular design motivated us to use nucleus-independent chemical shifts (NICS) as an aromaticity criterion to evaluate the antifungal activity of two series of indol-4-ones. A linear regression analysis of NICS and antifungal activity showed that both tested variables were significantly related (p –1 for Candida glabrata, Candida krusei and Candida guilliermondii with compounds 15-32, 15-15 and 15-1. The MIC for filamentous fungi was 1.95 μg·mL–1 for Aspergillus niger for compounds 15-1, 15-33 and 15-34. The results obtained support the use of NICS in the molecular design of compounds with antifungal activity.

Tetrahydropyrrolo[3,2-c]azepin-4-ones as a new class of cytotoxic compounds

Pyrroloazepinones 8a-j and 9a-j were designed by structural modification of lead compound 3. These compounds were tested on five tumor cell lines to determine the role of the azeto ring and the 2-methyl substituent in the cytotoxicity of compound 3. Our r