(E)-N,N-dimethyl-2-(8-nitroquinolin-7-yl)ethenamine - ≥95% , CAS No.176853-39-7

CAS: 176853-39-7 Cat. No.: E1237153 Peso molecular: 243.26

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: CN(C)/C=C/C1=C(C2=C(C=CC=N2)C=C1)[N+](=O)[O-]
• IUPAC Name: (E)-N,N-dimethyl-2-(8-nitroquinolin-7-yl)ethenamine
• InChIKey: PQNZCVICGJMCPY-VQHVLOKHSA-N
• INCHI: 1S/C13H13N3O2/c1-15(2)9-7-11-6-5-10-4-3-8-14-12(10)13(11)16(17)18/h3-9H,1-2H3/b9-7+
• Peso molecular: 243.26

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinolines and derivatives
• Alternative Parents: Styrenes Nitroaromatic compounds Pyridines and derivatives Heteroaromatic compounds Trialkylamines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Enamines Azacyclic compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline - Nitroaromatic compound - Styrene - Pyridine - Benzenoid - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Tertiary amine - Tertiary aliphatic amine - Enamine - Azacycle - Organic oxoazanium - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organic nitrogen compound - Amine - Organic salt - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organic cation - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
• 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: 243.260 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 243.101 Da
• Monoisotopic Mass: 243.101 Da
• Topological Polar Surface Area: 62.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 325.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1