6-[(E)-2-(dimethylamino)vinyl]-5-nitropyrimidine-2,4-diol - ≥97%, Stabilized with TBC , CAS No.116705-41-0

CAS: 116705-41-0 Cat. No.: E1007472 Summenformel: C₈H₁₀N₄O₄ Molekulargewicht: 226.190

GRADE & PURITY ≥97%, Stabilized with TBC

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥97%, Stabilized with TBC

Storage

Room temperature

Reinheit

≥97%

Namen und Kennungen

Kanonisches Lächeln

CN(C)/C=C/C1=C(C(=O)NC(=O)N1)[N+](=O)[O-]

IUPAC Name

6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione

InChIKey

YLWAFVBXTFWGLP-ONEGZZNKSA-N

INCHI

1S/C8H10N4O4/c1-11(2)4-3-5-6(12(15)16)7(13)10-8(14)9-5/h3-4H,1-2H3,(H2,9,10,13,14)/b4-3+

Molekulargewicht

226.190

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • Klasse Allyl-type 1,3-dipolar organic compounds
      • Subclass Organic nitro compounds
        • Ebene5 C-nitro compounds
          • Ebene6 Nitroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• Klasse: Allyl-type 1,3-dipolar organic compounds
• Subclass: Organic nitro compounds
• Intermediate Tree Nodes: C-nitro compounds
• Direct Parent: Nitroaromatic compounds
• Alternative Parents: Pyrimidones Hydropyrimidines Vinylogous amides Heteroaromatic compounds Trialkylamines Lactams Ureas Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Enamines Organooxygen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - Pyrimidone - Hydropyrimidine - Pyrimidine - Heteroaromatic compound - Vinylogous amide - Lactam - Tertiary amine - Tertiary aliphatic amine - Urea - Enamine - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Organic salt - Organic zwitterion - Organic oxygen compound - Aromatic heteromonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 226.190 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 226.07 Da
• Monoisotopic Mass: 226.07 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 405.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1