2-[4-(2,5-Dimethyl-1H-pyrrol-1-yl)benzyl]-malononitrile , CAS No.771552-11-5

CAS: 771552-11-5 Cat. No.: D1338661 Peso molecular: 249.32 PubChem CID: 2764192

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(N1C2=CC=C(C=C2)CC(C#N)C#N)C
• IUPAC Name: 2-[[4-(2,5-dimethylpyrrol-1-yl)phenyl]methyl]propanedinitrile
• InChIKey: ZDIJYPVWFJHUBA-UHFFFAOYSA-N
• INCHI: 1S/C16H15N3/c1-12-3-4-13(2)19(12)16-7-5-14(6-8-16)9-15(10-17)11-18/h3-8,15H,9H2,1-2H3
• Isómeros SMILES: CC1=CC=C(N1C2=CC=C(C=C2)CC(C#N)C#N)C
• PubChem CID: 2764192
• Peso molecular: 249.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrroles
• Alternative Parents: Benzene and substituted derivatives Heteroaromatic compounds Nitriles Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrole - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
• 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

• Punto de fusión (°C): 121-124°
• Peso molecular: 249.310 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 249.127 Da
• Monoisotopic Mass: 249.127 Da
• Topological Polar Surface Area: 52.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 365.000
• 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