3-Methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione , CAS No.51959-57-0

CAS: 51959-57-0 Cat. No.: M1064424 Molecular Weight: 183.210

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1C(=O)C2(CCNCC2)NC1=O
• IUPAC Name: 3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• InChIKey: NLITZISVKPYCPP-UHFFFAOYSA-N
• INCHI: 1S/C8H13N3O2/c1-11-6(12)8(10-7(11)13)2-4-9-5-3-8/h9H,2-5H2,1H3,(H,10,13)
• Molecular Weight: 183.210

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: Azaspirodecane derivatives Alpha amino acids and derivatives N-acyl ureas Piperidines Dicarboximides Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Hydantoin - Azaspirodecane - Alpha-amino acid or derivatives - Ureide - N-acyl urea - Piperidine - Dicarboximide - Urea - Carbonic acid derivative - Amino acid or derivatives - Azacycle - Secondary amine - Secondary aliphatic amine - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aliphatic heteropolycyclic 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: 183.210 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 183.101 Da
• Monoisotopic Mass: 183.101 Da
• Topological Polar Surface Area: 61.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 258.000
• 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