1-(3,5-Dinitrobenzoyl)piperidine , CAS No.57499-86-2

CAS: 57499-86-2 Cat. No.: D1009586 PubChem CID: 3109023

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CCN(CC1)C(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: (3,5-dinitrophenyl)-piperidin-1-ylmethanone
• InChIKey: OLDIZVYVZUAMIZ-UHFFFAOYSA-N
• INCHI: 1S/C12H13N3O5/c16-12(13-4-2-1-3-5-13)9-6-10(14(17)18)8-11(7-9)15(19)20/h6-8H,1-5H2
• Isomeric SMILES: C1CCN(CC1)C(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]
• PubChem CID: 3109023

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzoylpiperidines
• Alternative Parents: N-benzoylpiperidines Nitrobenzenes Benzamides Nitroaromatic compounds Tertiary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzoylpiperidine - 1-benzoylpiperidine - Benzamide - Benzoic acid or derivatives - N-acyl-piperidine - Nitrobenzene - Nitroaromatic compound - Piperidine - Tertiary carboxylic acid amide - Carboxamide group - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Organic oxoazanium - Azacycle - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic zwitterion - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic salt - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzoylpiperidines. These are compounds containing a piperidine ring substituted at the 1-position with a benzoyl 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: 279.250 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 279.086 Da
• Monoisotopic Mass: 279.086 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 375.000
• 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