N-(3-Methoxypropyl)-3-nitropyridine-2-amine , CAS No.931751-65-4

CAS: 931751-65-4 Cat. No.: N962723 Peso molecular: 211.221 PubChem CID: 20729988

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COCCCNC1=C(C=CC=N1)[N+](=O)[O-]
• IUPAC Name: N-(3-methoxypropyl)-3-nitropyridin-2-amine
• InChIKey: IEULFROBCQXLEN-UHFFFAOYSA-N
• INCHI: 1S/C9H13N3O3/c1-15-7-3-6-11-9-8(12(13)14)4-2-5-10-9/h2,4-5H,3,6-7H2,1H3,(H,10,11)
• Isómeros SMILES: COCCCNC1=C(C=CC=N1)[N+](=O)[O-]
• PubChem CID: 20729988
• Peso molecular: 211.221

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • Clase 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
• Clase: Allyl-type 1,3-dipolar organic compounds
• Subclass: Organic nitro compounds
• Intermediate Tree Nodes: C-nitro compounds
• Direct Parent: Nitroaromatic compounds
• Alternative Parents: Aminopyridines and derivatives Imidolactams Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Dialkyl ethers Azacyclic compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - Aminopyridine - Pyridine - Imidolactam - Heteroaromatic compound - Dialkyl ether - Ether - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Azacycle - Organic zwitterion - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic salt - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 211.220 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 211.096 Da
• Monoisotopic Mass: 211.096 Da
• Topological Polar Surface Area: 80.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 196.000
• 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