3-(3,4-difluorophenyl)-5H-indeno[1,2-c]pyridazin-5-one , CAS No.166760-55-0

CAS: 166760-55-0 Cat. No.: D988541 Molecular Weight: 294.26 PubChem CID: 6409776

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C3=NN=C(C=C3C2=O)C4=CC(=C(C=C4)F)F
• IUPAC Name: 3-(3,4-difluorophenyl)indeno[1,2-c]pyridazin-5-one
• InChIKey: VKCMZHTZEXHSJI-UHFFFAOYSA-N
• INCHI: 1S/C17H8F2N2O/c18-13-6-5-9(7-14(13)19)15-8-12-16(21-20-15)10-3-1-2-4-11(10)17(12)22/h1-8H
• Isomeric SMILES: C1=CC=C2C(=C1)C3=NN=C(C=C3C2=O)C4=CC(=C(C=C4)F)F
• PubChem CID: 6409776
• Molecular Weight: 294.26

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: Phenylpyridazines
• Alternative Parents: Aryl ketones Fluorobenzenes Aryl fluorides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyridazine - Aryl ketone - Fluorobenzene - Halobenzene - Benzenoid - Aryl fluoride - Monocyclic benzene moiety - Aryl halide - Heteroaromatic compound - Ketone - Azacycle - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridazines. These are organic compounds containing a pyridazine ring substituted by a phenyl 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: 294.250 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 294.06 Da
• Monoisotopic Mass: 294.06 Da
• Topological Polar Surface Area: 42.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 446.000
• 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