Dimethyl 2-(5-nitropyridin-2-yl)malonate - ≥98% , CAS No.68719-87-9

CAS: 68719-87-9 Cat. No.: D186021 Peso molecular: 254.2

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: COC(=O)C(C1=NC=C(C=C1)[N+](=O)[O-])C(=O)OC
• IUPAC Name: dimethyl 2-(5-nitropyridin-2-yl)propanedioate
• InChIKey: VTEVSGUDKFSYGJ-UHFFFAOYSA-N
• INCHI: 1S/C10H10N2O6/c1-17-9(13)8(10(14)18-2)7-4-3-6(5-11-7)12(15)16/h3-5,8H,1-2H3
• Isómeros SMILES: COC(=O)C(C1=NC=C(C=C1)[N+](=O)[O-])C(=O)OC
• Peso molecular: 254.2
• Reaxy-Rn: 15628772
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15628772&ln=

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: Pyridines and derivatives Dicarboxylic acids and derivatives 1,3-dicarbonyl compounds Methyl esters Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - Dicarboxylic acid or derivatives - Pyridine - 1,3-dicarbonyl compound - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Carbonyl group - Organic zwitterion - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - 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: 254.200 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 254.054 Da
• Monoisotopic Mass: 254.054 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 324.000
• 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