5,5-Dimethyl-3-[(5-methylisoxazol-3-yl)amino]cyclohex-2-en-1-one , CAS No.897660-79-6

CAS: 897660-79-6 Cat. No.: D981973 PubChem CID: 45033005

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=NO1)NC2=CC(=O)CC(C2)(C)C
• IUPAC Name: 5,5-dimethyl-3-[(5-methyl-1,2-oxazol-3-yl)amino]cyclohex-2-en-1-one
• InChIKey: XWTNFBOFMHIMAT-UHFFFAOYSA-N
• INCHI: 1S/C12H16N2O2/c1-8-4-11(14-16-8)13-9-5-10(15)7-12(2,3)6-9/h4-5H,6-7H2,1-3H3,(H,13,14)
• Isomeric SMILES: CC1=CC(=NO1)NC2=CC(=O)CC(C2)(C)C
• PubChem CID: 45033005

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Cyclic ketones
• Direct Parent: Cyclohexenones
• Alternative Parents: Imidolactams Vinylogous amides Isoxazoles Heteroaromatic compounds Oxacyclic compounds Enamines Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Cyclohexenone - Imidolactam - Azole - Isoxazole - Heteroaromatic compound - Vinylogous amide - Enamine - Oxacycle - Organoheterocyclic compound - Azacycle - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 220.270 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 220.121 Da
• Monoisotopic Mass: 220.121 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 323.000
• 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