2-Oxo-1，2，3，4-tetrahydroquinoline-7-carbonitrile - ≥98% , CAS No.903557-01-7

CAS: 903557-01-7 Cat. No.: O734359 PubChem CID: 58686845

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CC(=O)NC2=C1C=CC(=C2)C#N
• IUPAC Name: 2-oxo-3,4-dihydro-1H-quinoline-7-carbonitrile
• InChIKey: LGEXBNZXXJFYEB-UHFFFAOYSA-N
• INCHI: 1S/C10H8N2O/c11-6-7-1-2-8-3-4-10(13)12-9(8)5-7/h1-2,5H,3-4H2,(H,12,13)
• Isomeric SMILES: C1CC(=O)NC2=C1C=CC(=C2)C#N
• Alternate CAS: 903557-01-7
• PubChem CID: 58686845

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Quinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Quinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroquinolones
• Alternative Parents: Hydroquinolines Benzenoids Secondary carboxylic acid amides Lactams Nitriles Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroquinolone - Tetrahydroquinoline - Benzenoid - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Carbonitrile - Nitrile - Azacycle - Organic nitrogen compound - Carbonyl group - Organic oxide - Cyanide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroquinolones. These are compounds containing a hydrogenated quinoline bearing a ketone group.
• 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: 172.180 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 172.064 Da
• Monoisotopic Mass: 172.064 Da
• Topological Polar Surface Area: 52.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 265.000
• 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