ethyl 5-(4-nitrophenyl)-2-piperidino-1H-pyrrole-3-carboxylate - ≥90% , CAS No.338406-28-3

CAS: 338406-28-3 Cat. No.: E936654 Peso molecular: 343.38 PubChem CID: 2763742

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥90%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1=C(NC(=C1)C2=CC=C(C=C2)[N+](=O)[O-])N3CCCCC3
• IUPAC Name: ethyl 5-(4-nitrophenyl)-2-piperidin-1-yl-1H-pyrrole-3-carboxylate
• InChIKey: ODSFCUUITDXKJO-UHFFFAOYSA-N
• INCHI: 1S/C18H21N3O4/c1-2-25-18(22)15-12-16(13-6-8-14(9-7-13)21(23)24)19-17(15)20-10-4-3-5-11-20/h6-9,12,19H,2-5,10-11H2,1H3
• Isómeros SMILES: CCOC(=O)C1=C(NC(=C1)C2=CC=C(C=C2)[N+](=O)[O-])N3CCCCC3
• PubChem CID: 2763742
• Peso molecular: 343.38

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: Nitrobenzenes Pyrrole carboxylic acids and derivatives Dialkylarylamines Nitroaromatic compounds Piperidines Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organic zwitterions Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-phenylpyrrole - Nitrobenzene - Nitroaromatic compound - Dialkylarylamine - Pyrrole-3-carboxylic acid or derivatives - Monocyclic benzene moiety - Piperidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxoazanium - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organic zwitterion - Organopnictogen compound - Organic oxide - 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: 343.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 343.153 Da
• Monoisotopic Mass: 343.153 Da
• Topological Polar Surface Area: 91.200 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 467.000
• 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