ethyl 6-hydroxy-4-oxo-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-5-carboxylate , CAS No.84088-82-4

CAS: 84088-82-4 Cat. No.: E1057733 Molecular Weight: 259.26 EC Number: 125-715-6 PubChem CID: 54686487

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(C2=CC=CC3=C2N(C1=O)CC3)O
• IUPAC Name: ethyl 9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylate
• InChIKey: UFMJUWOLIFFYKD-UHFFFAOYSA-N
• INCHI: 1S/C14H13NO4/c1-2-19-14(18)10-12(16)9-5-3-4-8-6-7-15(11(8)9)13(10)17/h3-5,16H,2,6-7H2,1H3
• Isomeric SMILES: CCOC(=O)C1=C(C2=CC=CC3=C2N(C1=O)CC3)O
• PubChem CID: 54686487
• Molecular Weight: 259.26

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 Pyridinecarboxylic acids Indoles and derivatives Pyridinones Hydroxypyridines Benzenoids Vinylogous amides Vinylogous acids Heteroaromatic compounds Carboxylic acid esters Lactams Azacyclic compounds Hydrocarbon derivatives Organonitrogen compounds Organic oxides Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroquinolone - Dihydroquinoline - Indole or derivatives - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Hydroxypyridine - Pyridinone - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous acid - Vinylogous amide - Lactam - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - 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: 259.260 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 259.084 Da
• Monoisotopic Mass: 259.084 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 456.000
• 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