2-((1-(4-Methyl-2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl)thio)benzoic acid , CAS No.302804-35-9

CAS: 302804-35-9 Cat. No.: M988389 Peso molecular: 386.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=C(C=C1)N2C(=O)CC(C2=O)SC3=CC=CC=C3C(=O)O)[N+](=O)[O-]
• IUPAC Name: 2-[1-(4-methyl-2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
• InChIKey: FPTHAWWRKWQGQR-UHFFFAOYSA-N
• INCHI: 1S/C18H14N2O6S/c1-10-6-7-12(13(8-10)20(25)26)19-16(21)9-15(17(19)22)27-14-5-3-2-4-11(14)18(23)24/h2-8,15H,9H2,1H3,(H,23,24)
• Peso molecular: 386.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: O-sulfanylbenzoic acids Benzoic acids Nitrobenzenes Nitrotoluenes Thiophenol ethers Benzoyl derivatives Nitroaromatic compounds Alkylarylthioethers Vinylogous thioesters Pyrrolidine-2-ones N-substituted carboxylic acid imides Pyrroles Dicarboximides Lactams Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Propargyl-type 1,3-dipolar organic compounds Sulfenyl compounds Organic oxoazanium compounds Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrolidine - O-sulfanylbenzoic acid - O-sulfanylbenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Nitrobenzene - Nitrotoluene - Aryl thioether - Nitroaromatic compound - Benzoyl - Thiophenol ether - Toluene - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Vinylogous thioester - Carboxylic acid imide, n-substituted - 2-pyrrolidone - Pyrrolidone - Carboxylic acid imide - Dicarboximide - Pyrrole - Lactam - Organic nitro compound - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - Carboxylic acid - Sulfenyl compound - Monocarboxylic acid or derivatives - Thioether - Azacycle - Organic oxoazanium - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organosulfur compound - Organopnictogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 386.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 386.057 Da
• Monoisotopic Mass: 386.057 Da
• Topological Polar Surface Area: 146.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 636.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1