2-(4-(4-Nitrophenyl)piperazin-1-yl)-1-phenylethanone - ≥98% , CAS No.457940-99-7

CAS: 457940-99-7 Cat. No.: N974029 Molecular Weight: 325.400

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CC(=O)C2=CC=CC=C2)C3=CC=C(C=C3)[N+](=O)[O-]
• IUPAC Name: 2-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylethanone
• InChIKey: XTTPNXZKPNBKAB-UHFFFAOYSA-N
• INCHI: 1S/C18H19N3O3/c22-18(15-4-2-1-3-5-15)14-19-10-12-20(13-11-19)16-6-8-17(9-7-16)21(23)24/h1-9H,10-14H2
• Molecular Weight: 325.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: N-arylpiperazines Phenylpiperazines Nitrobenzenes Aniline and substituted anilines Aryl alkyl ketones Benzoyl derivatives Dialkylarylamines Nitroaromatic compounds N-alkylpiperazines Alpha-amino ketones Trialkylamines Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic zwitterions Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - N-arylpiperazine - Phenylpiperazine - Nitrobenzene - Tertiary aliphatic/aromatic amine - Nitroaromatic compound - Aryl alkyl ketone - Dialkylarylamine - Aniline or substituted anilines - Benzoyl - N-alkylpiperazine - Monocyclic benzene moiety - Piperazine - Benzenoid - 1,4-diazinane - Alpha-aminoketone - Tertiary amine - Organic nitro compound - C-nitro compound - Tertiary aliphatic amine - Azacycle - Organoheterocyclic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Amine - Organic nitrogen compound - Organonitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and 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

Chemical and Physical Properties

• Molecular Weight: 325.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 325.143 Da
• Monoisotopic Mass: 325.143 Da
• Topological Polar Surface Area: 69.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 429.000
• 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