5-Chloro-4-methoxy-2-phenyl-3(2H)-pyridazinone , CAS No.76929-42-5

CAS: 76929-42-5 Cat. No.: C1324594 Molecular Weight: 236.66 PubChem CID: 555185

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=C(C=NN(C1=O)C2=CC=CC=C2)Cl
• IUPAC Name: 5-chloro-4-methoxy-2-phenylpyridazin-3-one
• InChIKey: GRENYEBQTKKRGC-UHFFFAOYSA-N
• INCHI: 1S/C11H9ClN2O2/c1-16-10-9(12)7-13-14(11(10)15)8-5-3-2-4-6-8/h2-7H,1H3
• Isomeric SMILES: COC1=C(C=NN(C1=O)C2=CC=CC=C2)Cl
• PubChem CID: 555185
• Molecular Weight: 236.66

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyridazines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyridazines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridazinones
• Alternative Parents: Alkyl aryl ethers Benzene and substituted derivatives Aryl chlorides Vinylogous halides Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl aryl ether - Pyridazinone - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous halide - Lactam - Ether - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridazinones. These are compounds containing a pyridazine ring which bears a ketone.
• 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: 236.650 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 236.035 Da
• Monoisotopic Mass: 236.035 Da
• Topological Polar Surface Area: 41.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 346.000
• 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