2,5-Dioxopyrrolidin-1-yl 3-oxocyclobutanecarboxylate - ≥98% , CAS No.939412-81-4

CAS: 939412-81-4 Cat. No.: D931860 Peso molecular: 211.170 Número EC: 686-916-7

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1CC(=O)N(C1=O)OC(=O)C2CC(=O)C2
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3-oxocyclobutane-1-carboxylate
• InChIKey: YSSHHKYKCKPLCN-UHFFFAOYSA-N
• INCHI: 1S/C9H9NO5/c11-6-3-5(4-6)9(14)15-10-7(12)1-2-8(10)13/h5H,1-4H2
• Peso molecular: 211.170

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolidines
• Subclass: Pyrrolidones
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolidine-2-ones
• Alternative Parents: Dicarboximides Lactams Cyclic ketones Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 2-pyrrolidone - Dicarboximide - Ketone - Lactam - Cyclic ketone - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrrolidine-2-ones. These are pyrrolidines which bear a C=O group at position 2 of the pyrrolidine ring.
• 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: 211.170 g/mol
• XLogP3: -1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 211.048 Da
• Monoisotopic Mass: 211.048 Da
• Topological Polar Surface Area: 80.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 338.000
• 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