4-Hydroxy-5-nitronicotinic acid - ≥97% , CAS No.911461-03-5

CAS: 911461-03-5 Cat. No.: H730400 Molecular Weight: 184.11 PubChem CID: 22019202

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Product Properties

• ALogP: 0.5

Names and Identifiers

• Canonical Smiles: C1=C(C(=O)C(=CN1)[N+](=O)[O-])C(=O)O
• IUPAC Name: 5-nitro-4-oxo-1H-pyridine-3-carboxylic acid
• InChIKey: BFJYTSVHYIMQLP-UHFFFAOYSA-N
• INCHI: 1S/C6H4N2O5/c9-5-3(6(10)11)1-7-2-4(5)8(12)13/h1-2H,(H,7,9)(H,10,11)
• Isomeric SMILES: C1=C(C(=O)C(=CN1)[N+](=O)[O-])C(=O)O
• PubChem CID: 22019202
• Molecular Weight: 184.11

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Dihydropyridinecarboxylic acids and derivatives Nitroaromatic compounds Vinylogous amides Heteroaromatic compounds Cyclic ketones Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dihydropyridinecarboxylic acid derivative - Pyridine carboxylic acid - Nitroaromatic compound - Dihydropyridine - Hydropyridine - Heteroaromatic compound - Vinylogous amide - C-nitro compound - Organic nitro compound - Cyclic ketone - Carboxylic acid derivative - Carboxylic acid - Organic oxoazanium - Azacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic salt - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid 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: 184.110 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 184.012 Da
• Monoisotopic Mass: 184.012 Da
• Topological Polar Surface Area: 112.000 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