4-Nitronicotinic acid N-oxide - ≥97% , CAS No.1078-05-3

CAS: 1078-05-3 Cat. No.: N128100 Summenformel: C₆H₄N₂O₅ Molekulargewicht: 184.11 Beilstein Registry Number: 176825 EG-Nummer: 681-238-8

QUALITÄT & REINHEIT ≥97%

Synonyms

3-CARBOXY-4-NITROPYRIDIN-1-IUM-1-OLATE | BS-23272 | DTXSID00287511 | SCHEMBL8549795 | AI-942/25121065 | MFCD03426925 | 4-nitropyridine-3-carboxylic acid 1-oxide | EC-000.1623 | 4-Nitropyridine-3-carboxylic acid N-oxide | 4-nitro-3-pyridinecarboxylic acid-

Storage

Room temperature

Shipped In

Normal

Spezifikationen

Synonyme

3-CARBOXY-4-NITROPYRIDIN-1-IUM-1-OLATE | BS-23272 | DTXSID00287511 | SCHEMBL8549795 | AI-942/25121065 | MFCD03426925 | 4-nitropyridine-3-carboxylic acid 1-oxide | EC-000.1623 | 4-Nitropyridine-3-carboxylic acid N-oxide | 4-nitro-3-pyridinecarboxylic acid-

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

Kanonisches Lächeln

C1=C[N+](=CC(=C1[N+](=O)[O-])C(=O)O)[O-]

IUPAC Name

4-nitro-1-oxidopyridin-1-ium-3-carboxylic acid

InChIKey

OYLXIYDCLHUDQV-UHFFFAOYSA-N

INCHI

1S/C6H4N2O5/c9-6(10)4-3-7(11)2-1-5(4)8(12)13/h1-3H,(H,9,10)

Isomere SMILES

C1=C[N+](=CC(=C1[N+](=O)[O-])C(=O)O)[O-]

Molekulargewicht

184.11

Beilstein

176825

Reaxy-Rn

176825

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=176825&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Nitroaromatic compounds Pyridinium derivatives Vinylogous amides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Nitroaromatic compound - Pyridinium - Heteroaromatic compound - Vinylogous amide - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxoazanium - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 184.110 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 184.012 Da
• Monoisotopic Mass: 184.012 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 226.000
• 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