3-(2-Chloroethyl)-5,5-dimethylimidazolidine-2,4-dione , CAS No.53066-53-8

CAS: 53066-53-8 Cat. No.: C976884 Molecular Weight: 190.630

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1(C(=O)N(C(=O)N1)CCCl)C
• IUPAC Name: 3-(2-chloroethyl)-5,5-dimethylimidazolidine-2,4-dione
• InChIKey: DPDQAWNYORSPKH-UHFFFAOYSA-N
• INCHI: 1S/C7H11ClN2O2/c1-7(2)5(11)10(4-3-8)6(12)9-7/h3-4H2,1-2H3,(H,9,12)
• Molecular Weight: 190.630

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolidines
      • Subclass Imidazolidines
        • Level5 Imidazolidinones
          • Level6 Imidazolidinediones
            • Level7 Hydantoins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Imidazolidines
• Intermediate Tree Nodes: Imidazolidinones - Imidazolidinediones
• Direct Parent: Hydantoins
• Alternative Parents: Alpha amino acids and derivatives N-acyl ureas Dicarboximides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Hydantoin - Alpha-amino acid or derivatives - N-acyl urea - Ureide - Dicarboximide - Carbonic acid derivative - Urea - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Alkyl halide - Organooxygen compound - Alkyl chloride - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4.
• 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: 190.630 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 190.051 Da
• Monoisotopic Mass: 190.051 Da
• Topological Polar Surface Area: 49.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 227.000
• 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