3,8-Dioxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile - ≥95% , CAS No.56053-56-6

CAS: 56053-56-6 Cat. No.: D953276 Molecular Weight: 188.180

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CC2=C(C(=O)NC=C2C(=O)C1)C#N
• IUPAC Name: 3,8-dioxo-2,5,6,7-tetrahydroisoquinoline-4-carbonitrile
• InChIKey: UWKBETKFDVPXOQ-UHFFFAOYSA-N
• INCHI: 1S/C10H8N2O2/c11-4-7-6-2-1-3-9(13)8(6)5-12-10(7)14/h5H,1-3H2,(H,12,14)
• Molecular Weight: 188.180

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoquinolines and derivatives
• Subclass: Isoquinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolones and derivatives
• Alternative Parents: Aryl alkyl ketones Pyridinones Vinylogous amides Heteroaromatic compounds Lactams Nitriles Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinolone - Aryl ketone - Aryl alkyl ketone - Pyridinone - Pyridine - Heteroaromatic compound - Vinylogous amide - Ketone - Lactam - Carbonitrile - Nitrile - Azacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Cyanide - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 188.180 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 188.059 Da
• Monoisotopic Mass: 188.059 Da
• Topological Polar Surface Area: 70.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 434.000
• 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