3-((2-((3-Oxocyclohex-1-enyl)amino)ethyl)amino)cyclohex-2-EN-1-one , CAS No.1020252-36-1

CAS: 1020252-36-1 Cat. No.: O1247202 Peso molecular: 248.32

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1CC(=CC(=O)C1)NCCNC2=CC(=O)CCC2
• IUPAC Name: 3-[2-[(3-oxocyclohexen-1-yl)amino]ethylamino]cyclohex-2-en-1-one
• InChIKey: IVZFHEUZJWNHRY-UHFFFAOYSA-N
• INCHI: 1S/C14H20N2O2/c17-13-5-1-3-11(9-13)15-7-8-16-12-4-2-6-14(18)10-12/h9-10,15-16H,1-8H2
• Peso molecular: 248.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Cyclic ketones
            • Level7 Cyclohexenones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Cyclic ketones
• Direct Parent: Cyclohexenones
• Alternative Parents: Vinylogous amides Enamines Dialkylamines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclohexenone - Vinylogous amide - Enamine - Secondary aliphatic amine - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Amine - Aliphatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as cyclohexenones. These are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.
• 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: 248.320 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 248.152 Da
• Monoisotopic Mass: 248.152 Da
• Topological Polar Surface Area: 58.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 359.000
• 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