2,5-Pyrrolidinedione, 1-[(2-thienylcarbonyl)oxy]- , CAS No.83039-60-5

CAS: 83039-60-5 Cat. No.: P990869 Peso molecular: 225.220

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CC(=O)N(C1=O)OC(=O)C2=CC=CS2
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) thiophene-2-carboxylate
• InChIKey: IEYPWEHFTSZISS-UHFFFAOYSA-N
• INCHI: 1S/C9H7NO4S/c11-7-3-4-8(12)10(7)14-9(13)6-2-1-5-15-6/h1-2,5H,3-4H2
• Peso molecular: 225.220

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Thiophenes
      • Subclass Thiophene carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Thiophenes
• Subclass: Thiophene carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophene carboxylic acids and derivatives
• Alternative Parents: Pyrrolidine-2-ones Heteroaromatic compounds Dicarboximides Lactams Carboxylic acid salts Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiophene carboxylic acid or derivatives - Pyrrolidone - 2-pyrrolidone - Dicarboximide - Pyrrolidine - Heteroaromatic compound - Lactam - Carboxylic acid salt - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic salt - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as thiophene carboxylic acids and derivatives. These are compounds containing a thiophene ring which bears a carboxylic acid group (or a salt/ester thereof).
• 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: 225.220 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 225.01 Da
• Monoisotopic Mass: 225.01 Da
• Topological Polar Surface Area: 91.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 301.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1