7,7-Dimethyl-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile , CAS No.51369-19-8

CAS: 51369-19-8 Cat. No.: D1276683 Molecular Weight: 216.24 PubChem CID: 11031249

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1(CC2=C(C=C(C(=O)N2)C#N)C(=O)C1)C
• IUPAC Name: 7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonitrile
• InChIKey: XRYRWQJSUJBOAB-UHFFFAOYSA-N
• INCHI: 1S/C12H12N2O2/c1-12(2)4-9-8(10(15)5-12)3-7(6-13)11(16)14-9/h3H,4-5H2,1-2H3,(H,14,16)
• Isomeric SMILES: CC1(CC2=C(C=C(C(=O)N2)C#N)C(=O)C1)C
• PubChem CID: 11031249
• Molecular Weight: 216.24

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: Quinolones 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: Quinolone - Aryl alkyl ketone - Aryl ketone - Pyridinone - Pyridine - Heteroaromatic compound - Vinylogous amide - Ketone - Lactam - Carbonitrile - Nitrile - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Cyanide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinolones and derivatives. These are compounds containing a quinoline moiety which bears 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: 216.240 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 216.09 Da
• Monoisotopic Mass: 216.09 Da
• Topological Polar Surface Area: 70.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 500.000
• 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