1-(2,4-Dichlorophenyl)-4-hydroxy-6-oxo-1,6-dihydropyridazine-3-carboxylic acid , CAS No.121582-66-9

CAS: 121582-66-9 Cat. No.: D980102 Peso molecular: 301.08 PubChem CID: 54694287

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C(C=C1Cl)Cl)N2C(=O)C=C(C(=N2)C(=O)O)O
• IUPAC Name: 1-(2,4-dichlorophenyl)-4-hydroxy-6-oxopyridazine-3-carboxylic acid
• InChIKey: JXFMIANBTKVMRF-UHFFFAOYSA-N
• INCHI: 1S/C11H6Cl2N2O4/c12-5-1-2-7(6(13)3-5)15-9(17)4-8(16)10(14-15)11(18)19/h1-4,16H,(H,18,19)
• Isómeros SMILES: C1=CC(=C(C=C1Cl)Cl)N2C(=O)C=C(C(=N2)C(=O)O)O
• PubChem CID: 54694287
• Peso molecular: 301.08

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Pyridazinones Aryl chlorides Vinylogous acids Heteroaromatic compounds Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,3-dichlorobenzene - Pyridazinone - Aryl chloride - Aryl halide - Pyridazine - Heteroaromatic compound - Vinylogous acid - Lactam - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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

Propiedades químicas y físicas

• Peso molecular: 301.080 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 299.97 Da
• Monoisotopic Mass: 299.97 Da
• Topological Polar Surface Area: 90.200 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 477.000
• 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