1-(3-Nitrobenzoyl)piperidine-4-carboxylic acid , CAS No.352673-01-9

CAS: 352673-01-9 Cat. No.: N1051417 Molecular Weight: 278.27 PubChem CID: 1217070

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCC1C(=O)O)C(=O)C2=CC(=CC=C2)[N+](=O)[O-]
• IUPAC Name: 1-(3-nitrobenzoyl)piperidine-4-carboxylic acid
• InChIKey: OLNXQUYMKRMJIU-UHFFFAOYSA-N
• INCHI: 1S/C13H14N2O5/c16-12(10-2-1-3-11(8-10)15(19)20)14-6-4-9(5-7-14)13(17)18/h1-3,8-9H,4-7H2,(H,17,18)
• Isomeric SMILES: C1CN(CCC1C(=O)O)C(=O)C2=CC(=CC=C2)[N+](=O)[O-]
• PubChem CID: 1217070
• Molecular Weight: 278.27

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 Piperidinecarboxylic acids Benzamides Nitrobenzenes Nitroaromatic compounds Tertiary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboxylic acids Organic oxoazanium compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Organic zwitterions Carbonyl compounds Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzoylpiperidine - 1-benzoylpiperidine - Benzamide - Benzoic acid or derivatives - N-acyl-piperidine - Nitrobenzene - Piperidinecarboxylic acid - Nitroaromatic compound - Piperidine - Tertiary carboxylic acid amide - Organic nitro compound - Carboxamide group - C-nitro compound - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organic oxoazanium - Monocarboxylic acid or derivatives - Organic zwitterion - Organic oxide - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - 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

• Melt Point(°C): 185-188°
• Molecular Weight: 278.260 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 278.09 Da
• Monoisotopic Mass: 278.09 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 20
• 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