4-methyl-N-(6-quinoxalinyl)benzenecarboxamide , CAS No.551931-33-0

CAS: 551931-33-0 Cat. No.: M956643 Peso molecular: 263.3 PubChem CID: 4671907

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)C(=O)NC2=CC3=NC=CN=C3C=C2
• IUPAC Name: 4-methyl-N-quinoxalin-6-ylbenzamide
• InChIKey: YSVDSHLYEYRMLP-UHFFFAOYSA-N
• INCHI: 1S/C16H13N3O/c1-11-2-4-12(5-3-11)16(20)19-13-6-7-14-15(10-13)18-9-8-17-14/h2-10H,1H3,(H,19,20)
• Isómeros SMILES: CC1=CC=C(C=C1)C(=O)NC2=CC3=NC=CN=C3C=C2
• PubChem CID: 4671907
• Peso molecular: 263.3

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: p-Toluamides Benzamides Benzoyl derivatives Pyrazines Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoxaline - Benzamide - Benzoic acid or derivatives - P-toluamide - Toluamide - Benzoyl - Toluene - Monocyclic benzene moiety - Pyrazine - Benzenoid - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen 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: 263.290 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 263.106 Da
• Monoisotopic Mass: 263.106 Da
• Topological Polar Surface Area: 54.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 339.000
• 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