Methyl 5-bromo-2-nitroisonicotinate - ≥95% , CAS No.1356412-83-3

CAS: 1356412-83-3 Cat. No.: M1321204 PubChem CID: 71464021

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC(=NC=C1Br)[N+](=O)[O-]
• IUPAC Name: methyl 5-bromo-2-nitropyridine-4-carboxylate
• InChIKey: ITJQALOMVFZQJW-UHFFFAOYSA-N
• INCHI: 1S/C7H5BrN2O4/c1-14-7(11)4-2-6(10(12)13)9-3-5(4)8/h2-3H,1H3
• Isomeric SMILES: COC(=O)C1=CC(=NC=C1Br)[N+](=O)[O-]
• Alternate CAS: 1356412-83-3
• PubChem CID: 71464021

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: Nitroaromatic compounds Aryl bromides Imidolactams Vinylogous halides Heteroaromatic compounds Methyl esters Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organooxygen compounds Organic oxides Organic salts Hydrocarbon derivatives Organobromides Organonitrogen compounds Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Nitroaromatic compound - Aryl bromide - Aryl halide - Imidolactam - Heteroaromatic compound - Vinylogous halide - Methyl ester - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Organic oxoazanium - Azacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organic nitrogen compound - Organohalogen compound - Organic oxygen compound - Organic salt - 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: 261.029 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 259.943 Da
• Monoisotopic Mass: 259.943 Da
• Topological Polar Surface Area: 85.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 242.000
• 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