3-Nitro-1,2,5,6,7,8-hexahydroquinolin-2-one - ≥95% , CAS No.313534-94-0

CAS: 313534-94-0 Cat. No.: N1002340 Peso molecular: 194.190

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CCC2=C(C1)C=C(C(=O)N2)[N+](=O)[O-]
• IUPAC Name: 3-nitro-5,6,7,8-tetrahydro-1H-quinolin-2-one
• InChIKey: WDLQZGPOKQZCII-UHFFFAOYSA-N
• INCHI: 1S/C9H10N2O3/c12-9-8(11(13)14)5-6-3-1-2-4-7(6)10-9/h5H,1-4H2,(H,10,12)
• Peso molecular: 194.190

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Quinolines and derivatives
      • Subclass Quinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Quinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinolones and derivatives
• Alternative Parents: Nitroaromatic compounds Pyridinones Heteroaromatic compounds Lactams Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinolone - Nitroaromatic compound - Pyridinone - Pyridine - Heteroaromatic compound - Lactam - C-nitro compound - Organic nitro compound - Organic oxoazanium - Azacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Organonitrogen compound - Organic salt - Organic cation - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as quinolones and derivatives. These are compounds containing a quinoline moiety which bears a ketone 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: 194.190 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 194.069 Da
• Monoisotopic Mass: 194.069 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 363.000
• 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