4-methoxy-N'-methyl-N'-[3-(trifluoromethyl)quinoxalin-2-yl]benzohydrazide , CAS No.343372-48-5

CAS: 343372-48-5 Cat. No.: M946390 Peso molecular: 376.34 PubChem CID: 3801608

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CN(C1=NC2=CC=CC=C2N=C1C(F)(F)F)NC(=O)C3=CC=C(C=C3)OC
• IUPAC Name: 4-methoxy-N'-methyl-N'-[3-(trifluoromethyl)quinoxalin-2-yl]benzohydrazide
• InChIKey: CRZSHNSTAVYLBP-UHFFFAOYSA-N
• INCHI: 1S/C18H15F3N4O2/c1-25(24-17(26)11-7-9-12(27-2)10-8-11)16-15(18(19,20)21)22-13-5-3-4-6-14(13)23-16/h3-10H,1-2H3,(H,24,26)
• Isómeros SMILES: CN(C1=NC2=CC=CC=C2N=C1C(F)(F)F)NC(=O)C3=CC=C(C=C3)OC
• PubChem CID: 3801608
• Peso molecular: 376.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoxalines
• Alternative Parents: Benzoic acids and derivatives Phenoxy compounds Anisoles Methoxybenzenes Benzoyl derivatives Alkyl aryl ethers Pyrazines Imidolactams Heteroaromatic compounds Carboxylic acid hydrazides Azacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Alkyl fluorides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoxaline - Benzoic acid or derivatives - Phenoxy compound - Anisole - Benzoyl - Methoxybenzene - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Imidolactam - Benzenoid - Pyrazine - Heteroaromatic compound - Carboxylic acid hydrazide - Azacycle - Carboxylic acid derivative - Ether - Alkyl halide - Organooxygen compound - Alkyl fluoride - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as quinoxalines. These are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring.
• 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: 376.300 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 376.115 Da
• Monoisotopic Mass: 376.115 Da
• Topological Polar Surface Area: 67.400 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 511.000
• 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