Iopydol , CAS No.5579-92-0

CAS: 5579-92-0 Cat. No.: I1352428 Molecular Weight: 420.97 EC Number: 226-968-6 PubChem CID: 21751

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=C(C(=O)C(=CN1CC(CO)O)I)I
• IUPAC Name: 1-(2,3-dihydroxypropyl)-3,5-diiodopyridin-4-one
• InChIKey: TZADDXVKYWMEHX-UHFFFAOYSA-N
• INCHI: 1S/C8H9I2NO3/c9-6-2-11(1-5(13)4-12)3-7(10)8(6)14/h2-3,5,12-13H,1,4H2
• Isomeric SMILES: C1=C(C(=O)C(=CN1CC(CO)O)I)I
• PubChem CID: 21751
• Molecular Weight: 420.97

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Halopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Halopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Polyhalopyridines
• Alternative Parents: Dihydropyridines Aryl iodides Vinylogous amides Heteroaromatic compounds Secondary alcohols Cyclic ketones 1,2-diols Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Polyhalopyridine - Dihydropyridine - Aryl halide - Aryl iodide - Hydropyridine - Heteroaromatic compound - Vinylogous amide - 1,2-diol - Secondary alcohol - Cyclic ketone - Azacycle - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organoiodide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Alcohol - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as polyhalopyridines. These are organic compounds containing a pyridine ring substituted at two or more positions by a halogen atom.
• 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: 420.970 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 420.867 Da
• Monoisotopic Mass: 420.867 Da
• Topological Polar Surface Area: 60.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 279.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1