5,5-Dimethyl-3-(2-nitroanilino)-2-cyclohexen-1-one , CAS No.61997-83-9

CAS: 61997-83-9 Cat. No.: D1245116 Peso molecular: 260.29 PubChem CID: 3598539

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC1(CC(=CC(=O)C1)NC2=CC=CC=C2[N+](=O)[O-])C
• IUPAC Name: 5,5-dimethyl-3-(2-nitroanilino)cyclohex-2-en-1-one
• InChIKey: JCAOOSYZHKTJTK-UHFFFAOYSA-N
• INCHI: 1S/C14H16N2O3/c1-14(2)8-10(7-11(17)9-14)15-12-5-3-4-6-13(12)16(18)19/h3-7,15H,8-9H2,1-2H3
• Isómeros SMILES: CC1(CC(=CC(=O)C1)NC2=CC=CC=C2[N+](=O)[O-])C
• PubChem CID: 3598539
• Peso molecular: 260.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Aniline and substituted anilines Cyclohexenones Vinylogous amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Enamines Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Aniline or substituted anilines - Cyclohexenone - Vinylogous amide - Ketone - C-nitro compound - Cyclic ketone - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Enamine - Organic salt - Organic zwitterion - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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

Propiedades químicas y físicas

• Peso molecular: 260.290 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 260.116 Da
• Monoisotopic Mass: 260.116 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 409.000
• 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