{[1-(4-bromophenyl)-1H-pyrrol-2-yl]methylidene}propanedinitrile , CAS No.355418-51-8

CAS: 355418-51-8 Cat. No.: B938167 Peso molecular: 298.15 PubChem CID: 1491710

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CN(C(=C1)C=C(C#N)C#N)C2=CC=C(C=C2)Br
• IUPAC Name: 2-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]propanedinitrile
• InChIKey: CUWHAFGEFKQKAH-UHFFFAOYSA-N
• INCHI: 1S/C14H8BrN3/c15-12-3-5-13(6-4-12)18-7-1-2-14(18)8-11(9-16)10-17/h1-8H
• Isómeros SMILES: C1=CN(C(=C1)C=C(C#N)C#N)C2=CC=C(C=C2)Br
• PubChem CID: 1491710
• Peso molecular: 298.15

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: Bromobenzenes Aryl bromides Heteroaromatic compounds Nitriles Azacyclic compounds Organopnictogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrole - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azacycle - Carbonitrile - Nitrile - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organohalogen compound - Organobromide - 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

• Peso molecular: 298.140 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 296.99 Da
• Monoisotopic Mass: 296.99 Da
• Topological Polar Surface Area: 52.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 399.000
• 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