(4-Methyl-3-nitrophenyl)(4-methylpiperidin-1-yl)methanone , CAS No.313267-45-7

CAS: 313267-45-7 Cat. No.: M975983 Molecular Weight: 262.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1CCN(CC1)C(=O)C2=CC(=C(C=C2)C)[N+](=O)[O-]
• IUPAC Name: (4-methyl-3-nitrophenyl)-(4-methylpiperidin-1-yl)methanone
• InChIKey: VVHGSMPPGZGSKP-UHFFFAOYSA-N
• INCHI: 1S/C14H18N2O3/c1-10-5-7-15(8-6-10)14(17)12-4-3-11(2)13(9-12)16(18)19/h3-4,9-10H,5-8H2,1-2H3
• Molecular Weight: 262.300

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 N,N-dialkyl-p-toluamides Nitrotoluenes Nitrobenzenes Benzamides Nitroaromatic compounds Tertiary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzoylpiperidine - 1-benzoylpiperidine - N,n-dialkyl-p-toluamide - Benzamide - Benzoic acid or derivatives - N-acyl-piperidine - Nitrobenzene - Nitrotoluene - Toluamide - P-toluamide - Nitroaromatic compound - Toluene - Piperidine - Tertiary carboxylic acid amide - Organic nitro compound - C-nitro compound - Carboxamide group - Carboxylic acid derivative - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Organic oxoazanium - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - 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: 262.300 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 262.132 Da
• Monoisotopic Mass: 262.132 Da
• Topological Polar Surface Area: 66.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 345.000
• 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