N-(3-chloro-5-nitro-2-pyridinyl)-N-ethylamine - ≥95% , CAS No.1160474-57-6

CAS: 1160474-57-6 Cat. No.: N1000675 Molecular Weight: 201.61 PubChem CID: 45588248

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCNC1=C(C=C(C=N1)[N+](=O)[O-])Cl
• IUPAC Name: 3-chloro-N-ethyl-5-nitropyridin-2-amine
• InChIKey: LYVVTTAVPXBFHD-UHFFFAOYSA-N
• INCHI: 1S/C7H8ClN3O2/c1-2-9-7-6(8)3-5(4-10-7)11(12)13/h3-4H,2H2,1H3,(H,9,10)
• Isomeric SMILES: CCNC1=C(C=C(C=N1)[N+](=O)[O-])Cl
• PubChem CID: 45588248
• Molecular Weight: 201.61

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • Class Allyl-type 1,3-dipolar organic compounds
      • Subclass Organic nitro compounds
        • Level5 C-nitro compounds
          • Level6 Nitroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• Class: Allyl-type 1,3-dipolar organic compounds
• Subclass: Organic nitro compounds
• Intermediate Tree Nodes: C-nitro compounds
• Direct Parent: Nitroaromatic compounds
• Alternative Parents: Secondary alkylarylamines Aminopyridines and derivatives Imidolactams Aryl chlorides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organochlorides Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - Aminopyridine - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl halide - Pyridine - Imidolactam - Heteroaromatic compound - Organic oxoazanium - Azacycle - Secondary amine - Propargyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Amine - Organohalogen compound - Organic zwitterion - Organic oxygen compound - Organic salt - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic 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: 201.610 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 201.031 Da
• Monoisotopic Mass: 201.031 Da
• Topological Polar Surface Area: 70.700 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 185.000
• 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