3-(3，5-Dichlorophenyl)-1-methylimidazolidine-2，4-dione - ≥97% , CAS No.27387-90-2

CAS: 27387-90-2 Cat. No.: M726409 Molecular Weight: 259.09 PubChem CID: 11994510

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN1CC(=O)N(C1=O)C2=CC(=CC(=C2)Cl)Cl
• IUPAC Name: 3-(3,5-dichlorophenyl)-1-methylimidazolidine-2,4-dione
• InChIKey: JFMOAIVHTYQOKA-UHFFFAOYSA-N
• INCHI: 1S/C10H8Cl2N2O2/c1-13-5-9(15)14(10(13)16)8-3-6(11)2-7(12)4-8/h2-4H,5H2,1H3
• Isomeric SMILES: CN1CC(=O)N(C1=O)C2=CC(=CC(=C2)Cl)Cl
• PubChem CID: 11994510
• Molecular Weight: 259.09

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolidines
      • Subclass Imidazolidines
        • Level5 Imidazolidinones
          • Level6 Imidazolidinediones
            • Level7 Hydantoins
              • Level8 Phenylhydantoins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Imidazolidines
• Intermediate Tree Nodes: Imidazolidinones - Imidazolidinediones - Hydantoins
• Direct Parent: Phenylhydantoins
• Alternative Parents: Phenylimidazolidines Alpha amino acids and derivatives Dichlorobenzenes N-acyl ureas Aryl chlorides Dicarboximides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-phenylhydantoin - Phenylimidazolidine - Alpha-amino acid or derivatives - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - N-acyl urea - Ureide - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - 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 - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylhydantoins. These are heterocyclic aromatic compounds containing an imiazolidinedione moiety substituted by a phenyl group.
• 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: 259.089 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 257.996 Da
• Monoisotopic Mass: 257.996 Da
• Topological Polar Surface Area: 40.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 314.000
• 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