2-Bromo-5-nitroisonicotinic acid - ≥97% , CAS No.1053655-82-5

CAS: 1053655-82-5 Cat. No.: B1368867 Formula: C₆H₃BrN₂O₄ Peso molecolare: 247.004 Numero EC: 829-134-5 PubChem CID: 52987946

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥97%

Nomi e identificatori

Sorrisi canonici

C1=C(C(=CN=C1Br)[N+](=O)[O-])C(=O)O

IUPAC Name

2-bromo-5-nitropyridine-4-carboxylic acid

InChIKey

YISYYAZCRUHFBZ-UHFFFAOYSA-N

INCHI

1S/C6H3BrN2O4/c7-5-1-3(6(10)11)4(2-8-5)9(12)13/h1-2H,(H,10,11)

Isomeri SMILES

C1=C(C(=CN=C1Br)[N+](=O)[O-])C(=O)O

PubChem CID

52987946

Peso molecolare

247.004

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Nitroaromatic compounds 2-halopyridines Aryl bromides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboxylic acids Organic oxoazanium compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Organic salts Organobromides Organonitrogen compounds Organooxygen compounds Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Nitroaromatic compound - 2-halopyridine - Aryl bromide - Aryl halide - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Carboxylic acid - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organobromide - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organic salt - Hydrocarbon derivative - Organohalogen compound - Organic cation - Aromatic heteromonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 247.000 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 245.928 Da
• Monoisotopic Mass: 245.928 Da
• Topological Polar Surface Area: 96.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 229.000
• 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