N-(2,4-Dinitrophenyl)proline , CAS No.10200-25-6

CAS: 10200-25-6 Cat. No.: N1331434 Fórmula: C₁₁H₁₁N₃O₆ Peso molecular: 281.22

Storage

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Shipped In

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Especificações

Condições de armazenamento de armazenamento

Room temperature

Enviado em

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Nomes e identificadores

Sorrisos canónicos

C1CC(N(C1)C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])C(=O)O

IUPAC Name

1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylic acid

InChIKey

MVZXUWLTGGBNHL-UHFFFAOYSA-N

INCHI

1S/C11H11N3O6/c15-11(16)9-2-1-5-12(9)8-4-3-7(13(17)18)6-10(8)14(19)20/h3-4,6,9H,1-2,5H2,(H,15,16)

Peso molecular

281.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Proline and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Proline and derivatives
• Alternative Parents: Dinitroanilines Phenylpyrrolidines Alpha amino acids Nitrobenzenes Pyrrolidine carboxylic acids Dialkylarylamines Nitroaromatic compounds Pyrroles Amino acids Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboxylic acids Organic oxoazanium compounds Monocarboxylic acids and derivatives Carbonyl compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Proline or derivatives - Dinitroaniline - 1-phenylpyrrolidine - Alpha-amino acid - Nitrobenzene - Nitroaromatic compound - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Monocyclic benzene moiety - Benzenoid - Pyrrole - Pyrrolidine - C-nitro compound - Amino acid - Organic nitro compound - Tertiary amine - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Azacycle - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxoazanium - Hydrocarbon derivative - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Organooxygen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Amine - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as proline and derivatives. These are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• External Descriptors: C-nitro compound - pyrrolidines - proline derivative

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

Propriedades químicas e físicas

• Peso molecular: 281.220 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 281.065 Da
• Monoisotopic Mass: 281.065 Da
• Topological Polar Surface Area: 132.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 417.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1