1,3-Benzenedicarbonitrile, 2-(2-(4-((2-(acetyloxy)ethyl)butylamino)-2-methylphenyl)diazenyl)-5-nitro- , CAS No.72828-64-9

CAS: 72828-64-9 Cat. No.: B1279629 Molecular Weight: 448.5 EC Number: 276-879-1

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCCCN(CCOC(=O)C)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2C#N)[N+](=O)[O-])C#N)C
• IUPAC Name: 2-[N-butyl-4-[(2,6-dicyano-4-nitrophenyl)diazenyl]-3-methylanilino]ethyl acetate
• InChIKey: ARSKJXYLLONUAJ-UHFFFAOYSA-N
• INCHI: 1S/C23H24N6O4/c1-4-5-8-28(9-10-33-17(3)30)20-6-7-22(16(2)11-20)26-27-23-18(14-24)12-21(29(31)32)13-19(23)15-25/h6-7,11-13H,4-5,8-10H2,1-3H3
• Molecular Weight: 448.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azobenzenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azobenzenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azobenzenes
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Dialkylarylamines Benzonitriles Aniline and substituted anilines Aminotoluenes Carboxylic acid esters Azo compounds Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Azobenzene - Nitrobenzene - Nitroaromatic compound - Aminotoluene - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Benzonitrile - Toluene - Benzenoid - Monocyclic benzene moiety - Organic nitro compound - Tertiary amine - C-nitro compound - Carboxylic acid ester - Azo compound - Amino acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene 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: 448.500 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 10
• Exact Mass: 448.186 Da
• Monoisotopic Mass: 448.186 Da
• Topological Polar Surface Area: 148.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 768.000
• 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