N-(3-Cyano-7-ethoxy-4-hydroxyquinolin-6-yl)acetamide - ≥95% , CAS No.848133-75-5

CAS: 848133-75-5 Cat. No.: N1071809 Molecular Weight: 271.270

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC1=C(C=C2C(=C1)NC=C(C2=O)C#N)NC(=O)C
• IUPAC Name: N-(3-cyano-7-ethoxy-4-oxo-1H-quinolin-6-yl)acetamide
• InChIKey: OVURAHRGGCJNEB-UHFFFAOYSA-N
• INCHI: 1S/C14H13N3O3/c1-3-20-13-5-11-10(4-12(13)17-8(2)18)14(19)9(6-15)7-16-11/h4-5,7H,3H2,1-2H3,(H,16,19)(H,17,18)
• Molecular Weight: 271.270

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 N-acetylarylamines Phenol ethers Alkyl aryl ethers Pyridines and derivatives Vinylogous amides Heteroaromatic compounds Acetamides Secondary carboxylic acid amides Nitriles Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroquinolone - Dihydroquinoline - N-acetylarylamine - Phenol ether - N-arylamide - Alkyl aryl ether - Pyridine - Benzenoid - Acetamide - Vinylogous amide - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Ether - Carbonitrile - Nitrile - Hydrocarbon derivative - Cyanide - Organic oxygen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic oxide - Organic nitrogen compound - 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: 271.270 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 271.096 Da
• Monoisotopic Mass: 271.096 Da
• Topological Polar Surface Area: 91.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 491.000
• 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