2-Hydroxy-5-nitronicotinamide - ≥95% , CAS No.941083-49-4

CAS: 941083-49-4 Cat. No.: H1317996 分子式: C₆H₅N₃O₄ 分子量: 183.12

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥95%

保管条件

Room temperature

入荷

Normal

純度

≥95%

名前と識別子

• カノニカル・スマイル: C1=C(C(=O)NC=C1[N+](=O)[O-])C(=O)N
• IUPAC Name: 5-nitro-2-oxo-1H-pyridine-3-carboxamide
• InChIKey: GJHSBBQYGJSYLQ-UHFFFAOYSA-N
• INCHI: 1S/C6H5N3O4/c7-5(10)4-1-3(9(12)13)2-8-6(4)11/h1-2H,(H2,7,10)(H,8,11)
• 分子量: 183.12

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives
        • Level5 Pyridinecarboxamides
          • Level6 Nicotinamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Pyridinecarboxamides
• Direct Parent: Nicotinamides
• Alternative Parents: Nitroaromatic compounds Pyridinones Dihydropyridines Vinylogous amides Heteroaromatic compounds Primary carboxylic acid amides Lactams Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic salts Organic oxides Organooxygen compounds Hydrocarbon derivatives Organic zwitterions Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nicotinamide - Nitroaromatic compound - Dihydropyridine - Pyridinone - Hydropyridine - Heteroaromatic compound - Vinylogous amide - Carboxamide group - Lactam - C-nitro compound - Primary carboxylic acid amide - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Organic zwitterion - Hydrocarbon derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic salt - Organic oxygen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide 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

化学的性質と物理的性質

• 分子量: 183.120 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 183.028 Da
• Monoisotopic Mass: 183.028 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 349.000
• 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