3-Nitro-4-(pyrrolidin-1-yl)benzonitrile - ≥98% , CAS No.19005-64-2

CAS: 19005-64-2 Cat. No.: N1006076 Peso molecular: 217.220

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1CCN(C1)C2=C(C=C(C=C2)C#N)[N+](=O)[O-]
• IUPAC Name: 3-nitro-4-pyrrolidin-1-ylbenzonitrile
• InChIKey: KSBKQXQQUQWJQD-UHFFFAOYSA-N
• INCHI: 1S/C11H11N3O2/c12-8-9-3-4-10(11(7-9)14(15)16)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2
• Peso molecular: 217.220

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Dialkylarylamines Benzonitriles Aniline and substituted anilines Pyrroles Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrolidine - Nitrobenzene - Benzonitrile - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - Pyrrole - Organic nitro compound - C-nitro compound - Tertiary amine - Azacycle - Carbonitrile - Nitrile - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxygen compound - Hydrocarbon derivative - Organonitrogen compound - Organopnictogen compound - Amine - Organic oxide - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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: 217.220 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 217.085 Da
• Monoisotopic Mass: 217.085 Da
• Topological Polar Surface Area: 72.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 311.000
• 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