7,8-Dimethoxy-1(2H)-phthalazinone , CAS No.4821-89-0

CAS: 4821-89-0 Cat. No.: D1363962 PubChem CID: 663985

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=C(C2=C(C=C1)C=NNC2=O)OC
• IUPAC Name: 7,8-dimethoxy-2H-phthalazin-1-one
• InChIKey: RMKSXDYWMIAVBW-UHFFFAOYSA-N
• INCHI: 1S/C10H10N2O3/c1-14-7-4-3-6-5-11-12-10(13)8(6)9(7)15-2/h3-5H,1-2H3,(H,12,13)
• Isomeric SMILES: COC1=C(C2=C(C=C1)C=NNC2=O)OC
• Alternate CAS: 4821-89-0
• PubChem CID: 663985

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Phthalazines
          • Level6 Phthalazinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Phthalazines
• Direct Parent: Phthalazinones
• Alternative Parents: Anisoles Pyridazinones Alkyl aryl ethers Vinylogous esters Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalazinone - Anisole - Alkyl aryl ether - Pyridazinone - Pyridazine - Benzenoid - Heteroaromatic compound - Vinylogous ester - Lactam - Ether - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalazinones. These are compounds containing a phthalazine 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: 206.200 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 206.069 Da
• Monoisotopic Mass: 206.069 Da
• Topological Polar Surface Area: 59.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 280.000
• 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