3-(benzylamino)quinoxalin-2(1H)-one , CAS No.728026-83-3

CAS: 728026-83-3 Cat. No.: B1033489 PubChem CID: 6324103

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CNC2=NC3=CC=CC=C3NC2=O
• IUPAC Name: 3-(benzylamino)-1H-quinoxalin-2-one
• InChIKey: JDUYTAACPJYAHK-UHFFFAOYSA-N
• INCHI: 1S/C15H13N3O/c19-15-14(16-10-11-6-2-1-3-7-11)17-12-8-4-5-9-13(12)18-15/h1-9H,10H2,(H,16,17)(H,18,19)
• Isomeric SMILES: C1=CC=C(C=C1)CNC2=NC3=CC=CC=C3NC2=O
• Alternate CAS: 728026-83-3
• PubChem CID: 6324103

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoxalines
• Alternative Parents: Benzylamines Aminopyrazines Imidolactams Heteroaromatic compounds Lactams Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoxaline - Benzylamine - Aminopyrazine - Imidolactam - Benzenoid - Pyrazine - Monocyclic benzene moiety - Heteroaromatic compound - Lactam - Azacycle - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 251.280 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 251.106 Da
• Monoisotopic Mass: 251.106 Da
• Topological Polar Surface Area: 53.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 360.000
• 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