N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxo-1,6-dihydropyridazine-3-carboxamide , CAS No.696643-87-5

CAS: 696643-87-5 Cat. No.: N934322 Molecular Weight: 273.240

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COC2=C(O1)C=CC(=C2)NC(=O)C3=NNC(=O)C=C3
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxo-1H-pyridazine-3-carboxamide
• InChIKey: LRERCMFRHACGAL-UHFFFAOYSA-N
• INCHI: 1S/C13H11N3O4/c17-12-4-2-9(15-16-12)13(18)14-8-1-3-10-11(7-8)20-6-5-19-10/h1-4,7H,5-6H2,(H,14,18)(H,16,17)
• Molecular Weight: 273.240

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxanes
      • Subclass Benzo-1,4-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxanes
• Subclass: Benzo-1,4-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzo-1,4-dioxanes
• Alternative Parents: 2-heteroaryl carboxamides Pyridazinones Alkyl aryl ethers Para dioxins Benzenoids Heteroaromatic compounds Secondary carboxylic acid amides Lactams Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,4-dioxane - 2-heteroaryl carboxamide - Alkyl aryl ether - Pyridazinone - Para-dioxin - Pyridazine - Benzenoid - Heteroaromatic compound - Secondary carboxylic acid amide - Lactam - Carboxamide group - Azacycle - Ether - Carboxylic acid derivative - Oxacycle - 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 benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane ring.
• 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: 273.240 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 273.075 Da
• Monoisotopic Mass: 273.075 Da
• Topological Polar Surface Area: 89.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 474.000
• 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