4-Hydroxy-5,6-dimethyl-3-nitropyridin-2(1H)-one , CAS No.163803-34-7

CAS: 163803-34-7 Cat. No.: H980105 Molecular Weight: 184.150

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(NC(=O)C(=C1O)[N+](=O)[O-])C
• IUPAC Name: 4-hydroxy-5,6-dimethyl-3-nitro-1H-pyridin-2-one
• InChIKey: ZGHUDFKJBIXWMP-UHFFFAOYSA-N
• INCHI: 1S/C7H8N2O4/c1-3-4(2)8-7(11)5(6(3)10)9(12)13/h1-2H3,(H2,8,10,11)
• Molecular Weight: 184.150

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • Class Allyl-type 1,3-dipolar organic compounds
      • Subclass Organic nitro compounds
        • Level5 C-nitro compounds
          • Level6 Nitroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• Class: Allyl-type 1,3-dipolar organic compounds
• Subclass: Organic nitro compounds
• Intermediate Tree Nodes: C-nitro compounds
• Direct Parent: Nitroaromatic compounds
• Alternative Parents: Pyridinones Dihydropyridines Hydroxypyridines Methylpyridines Vinylogous acids Heteroaromatic compounds Lactams Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organooxygen compounds Hydrocarbon derivatives Organic zwitterions Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - Dihydropyridine - Pyridinone - Methylpyridine - Hydroxypyridine - Hydropyridine - Pyridine - Vinylogous acid - Heteroaromatic compound - Lactam - Azacycle - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic zwitterion - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic 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: 184.150 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 184.048 Da
• Monoisotopic Mass: 184.048 Da
• Topological Polar Surface Area: 95.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 348.000
• 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