3-[2-(Dimethylamino)vinyl]-4-nitropyridine 1-Oxide , CAS No.104118-88-9

CAS: 104118-88-9 Cat. No.: D953927 Molecular Weight: 209.2 PubChem CID: 53797498

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN(C)C=CC1=C(C=C[N+](=C1)[O-])[N+](=O)[O-]
• IUPAC Name: N,N-dimethyl-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)ethenamine
• InChIKey: FGBBTNYRURUPDI-UHFFFAOYSA-N
• INCHI: 1S/C9H11N3O3/c1-10(2)5-3-8-7-11(13)6-4-9(8)12(14)15/h3-7H,1-2H3
• Isomeric SMILES: CN(C)C=CC1=C(C=C[N+](=C1)[O-])[N+](=O)[O-]
• PubChem CID: 53797498
• Molecular Weight: 209.2

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: Pyridinium derivatives Heteroaromatic compounds Trialkylamines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Enamines Azacyclic compounds Organopnictogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - Pyridine - Pyridinium - Heteroaromatic compound - Tertiary amine - Tertiary aliphatic amine - Enamine - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Azacycle - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Organic salt - Organonitrogen compound - Hydrocarbon derivative - Organic cation - 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: 209.200 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 209.08 Da
• Monoisotopic Mass: 209.08 Da
• Topological Polar Surface Area: 74.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 249.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 1
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1