2-[1-(2-cyanophenyl)-1H-pyrrol-2-yl]-N,N-dimethyl-2-oxoacetamide , CAS No.866010-83-5

CAS: 866010-83-5 Cat. No.: C1277459 Peso molecular: 267.29 PubChem CID: 3452385

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CN(C)C(=O)C(=O)C1=CC=CN1C2=CC=CC=C2C#N
• IUPAC Name: 2-[1-(2-cyanophenyl)pyrrol-2-yl]-N,N-dimethyl-2-oxoacetamide
• InChIKey: UCENZNBLIBOHIV-UHFFFAOYSA-N
• INCHI: 1S/C15H13N3O2/c1-17(2)15(20)14(19)13-8-5-9-18(13)12-7-4-3-6-11(12)10-16/h3-9H,1-2H3
• Isómeros SMILES: CN(C)C(=O)C(=O)C1=CC=CN1C2=CC=CC=C2C#N
• PubChem CID: 3452385
• Peso molecular: 267.29

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: Benzonitriles Aryl ketones Tertiary carboxylic acid amides Heteroaromatic compounds Nitriles Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrole - Benzonitrile - Aryl ketone - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Heteroaromatic compound - Ketone - Carboxamide group - Nitrile - Carbonitrile - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Cyanide - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen 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

• Peso molecular: 267.280 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 267.101 Da
• Monoisotopic Mass: 267.101 Da
• Topological Polar Surface Area: 66.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 438.000
• 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