3,8-Dioxo-2,3,5,6,7,8-hexahydro-4-isoquinolinecarboxamide , CAS No.171113-31-8

CAS: 171113-31-8 Cat. No.: D1033235 Peso molecular: 206.2 PubChem CID: 2764421

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CC2=C(C(=O)NC=C2C(=O)C1)C(=O)N
• IUPAC Name: 3,8-dioxo-2,5,6,7-tetrahydroisoquinoline-4-carboxamide
• InChIKey: GZVWSWSRRHLJRC-UHFFFAOYSA-N
• INCHI: 1S/C10H10N2O3/c11-9(14)8-5-2-1-3-7(13)6(5)4-12-10(8)15/h4H,1-3H2,(H2,11,14)(H,12,15)
• Isómeros SMILES: C1CC2=C(C(=O)NC=C2C(=O)C1)C(=O)N
• PubChem CID: 2764421
• Peso molecular: 206.2

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: Pyridinecarboxylic acids and derivatives Aryl alkyl ketones Pyridinones Vinylogous amides Heteroaromatic compounds Primary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinolone - Pyridine carboxylic acid or derivatives - Aryl ketone - Aryl alkyl ketone - Pyridinone - Pyridine - Heteroaromatic compound - Vinylogous amide - Primary carboxylic acid amide - Lactam - Ketone - Carboxamide group - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen 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: 206.200 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 206.069 Da
• Monoisotopic Mass: 206.069 Da
• Topological Polar Surface Area: 89.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 432.000
• 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