2-(2-(1H-benzo[d][1,2,3]triazol-1-yl)-2-oxoethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione , CAS No.325850-91-7

CAS: 325850-91-7 Cat. No.: H937133 Peso molecular: 356.300

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)N=NN2C(=O)CN3C(=O)C4=CC=CC5=C4C(=CC=C5)C3=O
• IUPAC Name: 2-[2-(benzotriazol-1-yl)-2-oxoethyl]benzo[de]isoquinoline-1,3-dione
• InChIKey: PYMAAOANBINUDS-UHFFFAOYSA-N
• INCHI: 1S/C20H12N4O3/c25-17(24-16-10-2-1-9-15(16)21-22-24)11-23-19(26)13-7-3-5-12-6-4-8-14(18(12)13)20(23)27/h1-10H,11H2
• Peso molecular: 356.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Isoquinolines and derivatives
      • Subclass Isoquinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Isoquinolines and derivatives
• Subclass: Isoquinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolones and derivatives
• Alternative Parents: Naphthalenes Alpha amino acids and derivatives Benzotriazoles N-substituted carboxylic acid imides Triazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinolone - Alpha-amino acid or derivatives - Naphthalene - Benzotriazole - Carboxylic acid imide, n-substituted - Benzenoid - Azole - Carboxylic acid imide - Triazole - 1,2,3-triazole - Heteroaromatic compound - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
• 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: 356.300 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 356.091 Da
• Monoisotopic Mass: 356.091 Da
• Topological Polar Surface Area: 85.200 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 623.000
• 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