4-(4-Chloroanilino)-1-methyl-3-nitro-2-quinolinone , CAS No.309739-05-7

CAS: 309739-05-7 Cat. No.: C1000022 Peso molecular: 329.740

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CN1C2=CC=CC=C2C(=C(C1=O)[N+](=O)[O-])NC3=CC=C(C=C3)Cl
• IUPAC Name: 4-(4-chloroanilino)-1-methyl-3-nitroquinolin-2-one
• InChIKey: UOTFDQYQLUZBMD-UHFFFAOYSA-N
• INCHI: 1S/C16H12ClN3O3/c1-19-13-5-3-2-4-12(13)14(15(16(19)21)20(22)23)18-11-8-6-10(17)7-9-11/h2-9,18H,1H3
• Peso molecular: 329.740

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: 4-aminoquinolines Hydroquinolones Hydroquinolines Aniline and substituted anilines Nitroaromatic compounds Aminopyridines and derivatives Chlorobenzenes Pyridinones Aryl chlorides Heteroaromatic compounds Vinylogous amides Lactams Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Secondary amines Azacyclic compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives Organic zwitterions Organochlorides Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Nitroquinoline - Aminoquinoline - Dihydroquinolone - 4-aminoquinoline - Dihydroquinoline - Nitroaromatic compound - Aniline or substituted anilines - Aminopyridine - Chlorobenzene - Halobenzene - Pyridinone - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyridine - Heteroaromatic compound - Vinylogous amide - Organic nitro compound - Lactam - C-nitro compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Secondary amine - Organic oxoazanium - Organic oxide - Organic oxygen compound - Amine - Organic zwitterion - Organic nitrogen compound - Organooxygen compound - Organopnictogen compound - Organohalogen compound - Hydrocarbon derivative - Organochloride - Organonitrogen 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: 329.740 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 329.057 Da
• Monoisotopic Mass: 329.057 Da
• Topological Polar Surface Area: 78.200 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 523.000
• 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