Propanedinitrile, (3-chloro-2(1H)-quinoxalinylidene)- - ≥95% , CAS No.113983-94-1

CAS: 113983-94-1 Cat. No.: P1011612 Molecular Weight: 228.640

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)NC(=C(C#N)C#N)C(=N2)Cl
• IUPAC Name: 2-(3-chloro-1H-quinoxalin-2-ylidene)propanedinitrile
• InChIKey: AQJRBPLUJNFYKW-UHFFFAOYSA-N
• INCHI: 1S/C11H5ClN4/c12-11-10(7(5-13)6-14)15-8-3-1-2-4-9(8)16-11/h1-4,15H
• Molecular Weight: 228.640

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: Secondary alkylarylamines Benzenoids Cyclic imidoyl halides Propargyl-type 1,3-dipolar organic compounds Nitriles Enamines Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoxaline - Secondary aliphatic/aromatic amine - Benzenoid - Cyclic imidoyl halide - Enamine - Carbonitrile - Nitrile - Secondary amine - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Amine - Organohalogen compound - Organochloride - 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: 228.640 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 228.02 Da
• Monoisotopic Mass: 228.02 Da
• Topological Polar Surface Area: 72.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 441.000
• 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