5-Chloro-3-nitropyridine-2-carboxamide - ≥95% , CAS No.856834-36-1

CAS: 856834-36-1 Cat. No.: C1338773 Molecular Weight: 201.57

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: C1=C(C=NC(=C1[N+](=O)[O-])C(=O)N)Cl
• IUPAC Name: 5-chloro-3-nitropyridine-2-carboxamide
• InChIKey: STMVOCILKBZVFG-UHFFFAOYSA-N
• INCHI: 1S/C6H4ClN3O3/c7-3-1-4(10(12)13)5(6(8)11)9-2-3/h1-2H,(H2,8,11)
• Molecular Weight: 201.57

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: Pyridinecarboxamides
• Alternative Parents: 2-heteroaryl carboxamides Nitroaromatic compounds Aryl chlorides Heteroaromatic compounds Primary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organic salts Organic oxides Organic zwitterions Hydrocarbon derivatives Organochlorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinecarboxamide - 2-heteroaryl carboxamide - Nitroaromatic compound - Aryl chloride - Aryl halide - Heteroaromatic compound - Carboxamide group - C-nitro compound - Primary carboxylic acid amide - 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 - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organic nitrogen compound - Organohalogen compound - Organic oxygen compound - Organic zwitterion - Organopnictogen compound - Organic oxide - Organic salt - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinecarboxamides. These are compounds containing a pyridine ring bearing a carboxamide.
• 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: 201.570 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 200.994 Da
• Monoisotopic Mass: 200.994 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 230.000
• 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