1H-Pyrrole-2,5-dione, 1-(5-methyl-3-isoxazolyl)- - ≥97% , CAS No.89143-12-4

CAS: 89143-12-4 Cat. No.: H1038836 PubChem CID: 2799514

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC(=NO1)N2C(=O)C=CC2=O
• IUPAC Name: 1-(5-methyl-1,2-oxazol-3-yl)pyrrole-2,5-dione
• InChIKey: OGTXKXDQFNORIF-UHFFFAOYSA-N
• INCHI: 1S/C8H6N2O3/c1-5-4-6(9-13-5)10-7(11)2-3-8(10)12/h2-4H,1H3
• Isomeric SMILES: CC1=CC(=NO1)N2C(=O)C=CC2=O
• Alternate CAS: 89143-12-4
• PubChem CID: 2799514

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Pyrrolidones
• Intermediate Tree Nodes: Not available
• Direct Parent: Maleimides
• Alternative Parents: N-substituted carboxylic acid imides Imidolactams Pyrrolines Isoxazoles Heteroaromatic compounds Dicarboximides Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Maleimide - Carboxylic acid imide, n-substituted - Imidolactam - Azole - Carboxylic acid imide - Dicarboximide - Isoxazole - Pyrroline - Heteroaromatic compound - Carboxylic acid derivative - Azacycle - Oxacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as maleimides. These are compounds containing a 2,5-pyrroledione moiety.
• 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

Chemical and Physical Properties

• Molecular Weight: 178.140 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 178.038 Da
• Monoisotopic Mass: 178.038 Da
• Topological Polar Surface Area: 63.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 269.000
• 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