2-[3-(4-Chloro-5-methyl-3-nitropyrazolyl)adamantanyl]acetic acid , CAS No.1004951-68-1

CAS: 1004951-68-1 Cat. No.: C1285552 Peso molecular: 353.8

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C(=NN1C23CC4CC(C2)CC(C4)(C3)CC(=O)O)[N+](=O)[O-])Cl
• IUPAC Name: 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetic acid
• InChIKey: FFOUCKPQFNFKTL-UHFFFAOYSA-N
• INCHI: 1S/C16H20ClN3O4/c1-9-13(17)14(20(23)24)18-19(9)16-5-10-2-11(6-16)4-15(3-10,8-16)7-12(21)22/h10-11H,2-8H2,1H3,(H,21,22)
• Peso molecular: 353.8

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: Aryl chlorides Imidolactams Pyrazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboxylic acids Organic oxoazanium compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Organic salts Organic zwitterions Carbonyl compounds Organochlorides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Nitroaromatic compound - Aryl chloride - Aryl halide - Imidolactam - Azole - Pyrazole - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organochloride - Organic oxide - Organohalogen compound - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic zwitterion - Carbonyl group - Organic salt - Organic nitrogen compound - Aromatic heteropolycyclic 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: 353.800 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 353.114 Da
• Monoisotopic Mass: 353.114 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 566.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1