4-Chloro-6-cyanoquinoline-3-carboxamide - ≥95% , CAS No.1131604-95-9

CAS: 1131604-95-9 Cat. No.: C966957 Molecular Weight: 231.640

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC2=NC=C(C(=C2C=C1C#N)Cl)C(=O)N
• IUPAC Name: 4-chloro-6-cyanoquinoline-3-carboxamide
• InChIKey: CHBVWGJIBXOIJZ-UHFFFAOYSA-N
• INCHI: 1S/C11H6ClN3O/c12-10-7-3-6(4-13)1-2-9(7)15-5-8(10)11(14)16/h1-3,5H,(H2,14,16)
• Molecular Weight: 231.640

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Quinoline carboxamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Quinoline carboxamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoline-3-carboxamides
• Alternative Parents: Chloroquinolines Pyridinecarboxylic acids and derivatives Benzenoids Aryl chlorides Vinylogous halides Heteroaromatic compounds Primary carboxylic acid amides Nitriles Azacyclic compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline-3-carboxamide - Haloquinoline - Chloroquinoline - Pyridine carboxylic acid or derivatives - Aryl chloride - Aryl halide - Pyridine - Benzenoid - Vinylogous halide - Heteroaromatic compound - Primary carboxylic acid amide - Carboxamide group - Nitrile - Carbonitrile - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Cyanide - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinoline-3-carboxamides. These are quinolines in which the quinoline ring system is substituted by one carboxamide group at the 3-position.
• 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: 231.640 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 231.02 Da
• Monoisotopic Mass: 231.02 Da
• Topological Polar Surface Area: 79.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 337.000
• 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