2,4-Dimethoxy-5-nitropyridine - ≥95% , CAS No.607373-84-2

CAS: 607373-84-2 Cat. No.: D1067488 PubChem CID: 51358487

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

• カノニカル・スマイル: COC1=CC(=NC=C1[N+](=O)[O-])OC
• IUPAC Name: 2,4-dimethoxy-5-nitropyridine
• InChIKey: ORDVECANPFZAQX-UHFFFAOYSA-N
• INCHI: 1S/C7H8N2O4/c1-12-6-3-7(13-2)8-4-5(6)9(10)11/h3-4H,1-2H3
• 異性体SMILES: COC1=CC(=NC=C1[N+](=O)[O-])OC
• 代替CAS番号: 607373-84-2
• PubChem CID: 51358487

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • 分類 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
• 分類: Allyl-type 1,3-dipolar organic compounds
• Subclass: Organic nitro compounds
• Intermediate Tree Nodes: C-nitro compounds
• Direct Parent: Nitroaromatic compounds
• Alternative Parents: Alkyl aryl ethers Pyridines and derivatives Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - Alkyl aryl ether - Pyridine - Heteroaromatic compound - Ether - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organic salt - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic cation - Aromatic heteromonocyclic compound
• 説明: 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

化学的性質と物理的性質

• 分子量: 184.150 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 184.048 Da
• Monoisotopic Mass: 184.048 Da
• Topological Polar Surface Area: 77.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 182.000
• 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