1-(3,5-Dinitrobenzoyl)-1,2,3,4-tetrahydroquinoline , CAS No.301674-76-0

CAS: 301674-76-0 Cat. No.: D981538 Peso molecular: 327.290

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CC2=CC=CC=C2N(C1)C(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: 3,4-dihydro-2H-quinolin-1-yl-(3,5-dinitrophenyl)methanone
• InChIKey: APYYJNJLXKLMNU-UHFFFAOYSA-N
• INCHI: 1S/C16H13N3O5/c20-16(17-7-3-5-11-4-1-2-6-15(11)17)12-8-13(18(21)22)10-14(9-12)19(23)24/h1-2,4,6,8-10H,3,5,7H2
• Peso molecular: 327.290

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Hydroquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroquinolines
• Alternative Parents: Nitrobenzenes Benzamides Nitroaromatic compounds Benzoyl derivatives Tertiary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroquinoline - Benzamide - Benzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - C-nitro compound - Organic nitro compound - Organic oxoazanium - Azacycle - Carboxylic acid derivative - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic zwitterion - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as hydroquinolines. These are derivatives of quinoline in which in which at least one double bond in the quinoline moiety are reduced by adding two hydrogen atoms.
• 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: 327.290 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 327.086 Da
• Monoisotopic Mass: 327.086 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 493.000
• 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