Ethyl 2-[1-(4-nitrophenyl)piperidin-4-ylidene]acetate - ≥90% , CAS No.251310-52-8

CAS: 251310-52-8 Cat. No.: E996868 Peso molecular: 290.32 PubChem CID: 2765118

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)C=C1CCN(CC1)C2=CC=C(C=C2)[N+](=O)[O-]
• IUPAC Name: ethyl 2-[1-(4-nitrophenyl)piperidin-4-ylidene]acetate
• InChIKey: CWNPOEUWKAVXMO-UHFFFAOYSA-N
• INCHI: 1S/C15H18N2O4/c1-2-21-15(18)11-12-7-9-16(10-8-12)13-3-5-14(6-4-13)17(19)20/h3-6,11H,2,7-10H2,1H3
• Isómeros SMILES: CCOC(=O)C=C1CCN(CC1)C2=CC=C(C=C2)[N+](=O)[O-]
• PubChem CID: 2765118
• Peso molecular: 290.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Dialkylarylamines Aniline and substituted anilines Enoate esters Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Nitrobenzene - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Monocyclic benzene moiety - Benzenoid - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Amino acid or derivatives - Carboxylic acid ester - C-nitro compound - Tertiary amine - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxoazanium - Hydrocarbon derivative - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Amine - Organopnictogen compound - Organic oxide - Carbonyl group - Organic nitrogen compound - Organic zwitterion - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
• 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: 290.310 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 290.127 Da
• Monoisotopic Mass: 290.127 Da
• Topological Polar Surface Area: 75.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 398.000
• 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