4-{[(4-Methoxybenzoyl)oxy]imino}-1-(4-nitrophenyl)piperidine - ≥90% , CAS No.339010-21-8

CAS: 339010-21-8 Cat. No.: M956599 Peso molecular: 369.38 PubChem CID: 3831918

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: COC1=CC=C(C=C1)C(=O)ON=C2CCN(CC2)C3=CC=C(C=C3)[N+](=O)[O-]
• IUPAC Name: [[1-(4-nitrophenyl)piperidin-4-ylidene]amino] 4-methoxybenzoate
• InChIKey: UZIYXWRXLDDTDS-UHFFFAOYSA-N
• INCHI: 1S/C19H19N3O5/c1-26-18-8-2-14(3-9-18)19(23)27-20-15-10-12-21(13-11-15)16-4-6-17(7-5-16)22(24)25/h2-9H,10-13H2,1H3
• Isómeros SMILES: COC1=CC=C(C=C1)C(=O)ON=C2CCN(CC2)C3=CC=C(C=C3)[N+](=O)[O-]
• PubChem CID: 3831918
• Peso molecular: 369.38

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: P-methoxybenzoic acids and derivatives Nitrobenzenes Phenoxy compounds Aniline and substituted anilines Anisoles Benzoyl derivatives Nitroaromatic compounds Methoxybenzenes Dialkylarylamines Alkyl aryl ethers Oxime esters Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organic oxides Organic salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - P-methoxybenzoic acid or derivatives - Nitrobenzene - Benzoic acid or derivatives - Tertiary aliphatic/aromatic amine - Phenol ether - Phenoxy compound - Dialkylarylamine - Anisole - Benzoyl - Nitroaromatic compound - Methoxybenzene - Aniline or substituted anilines - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Oximester - Amino acid or derivatives - C-nitro compound - Organic nitro compound - Tertiary amine - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Azacycle - Carboxylic acid derivative - Ether - Organic oxoazanium - Organic 1,3-dipolar compound - Organic oxygen compound - Amine - Organic nitrogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic cation - 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: 369.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 369.132 Da
• Monoisotopic Mass: 369.132 Da
• Topological Polar Surface Area: 97.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 536.000
• 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