6，8-Dinitro-3，4-dihydroquinolin-2(1H)-one - ≥95% , CAS No.296759-27-8

CAS: 296759-27-8 Cat. No.: D726442 Peso molecular: 237.17 PubChem CID: 12044724

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Propiedades del producto

• ALogP: 0.7

Nombres e identificadores

• Sonrisas canónicas: C1CC(=O)NC2=C1C=C(C=C2[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: 6,8-dinitro-3,4-dihydro-1H-quinolin-2-one
• InChIKey: QPKRLMNDXKBONX-UHFFFAOYSA-N
• INCHI: 1S/C9H7N3O5/c13-8-2-1-5-3-6(11(14)15)4-7(12(16)17)9(5)10-8/h3-4H,1-2H2,(H,10,13)
• Isómeros SMILES: C1CC(=O)NC2=C1C=C(C=C2[N+](=O)[O-])[N+](=O)[O-]
• PubChem CID: 12044724
• Peso molecular: 237.17

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Nitroquinolines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitroquinolines and derivatives
• Alternative Parents: Hydroquinolones Hydroquinolines Nitroaromatic compounds Benzenoids Secondary carboxylic acid amides Lactams Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organonitrogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Nitroquinoline - Tetrahydroquinolone - Quinolone - Tetrahydroquinoline - Nitroaromatic compound - Benzenoid - Carboxamide group - Lactam - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Azacycle - Carboxylic acid derivative - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic zwitterion - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Organic salt - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitroquinolines and derivatives. These are compounds containing a nitro group attached to a quinoline moiety.
• 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: 237.170 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 237.039 Da
• Monoisotopic Mass: 237.039 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 361.000
• 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