5-Nitro-2-[(piperidin-1-yl)carbonyl]pyridine - ≥98% , CAS No.1301214-65-2

CAS: 1301214-65-2 Cat. No.: N1313528 Molecular Weight: 235.23 PubChem CID: 67151276

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CCN(CC1)C(=O)C2=NC=C(C=C2)[N+](=O)[O-]
• IUPAC Name: (5-nitropyridin-2-yl)-piperidin-1-ylmethanone
• InChIKey: OMHWRPXRSLOMDS-UHFFFAOYSA-N
• INCHI: 1S/C11H13N3O3/c15-11(13-6-2-1-3-7-13)10-5-4-9(8-12-10)14(16)17/h4-5,8H,1-3,6-7H2
• Isomeric SMILES: C1CCN(CC1)C(=O)C2=NC=C(C=C2)[N+](=O)[O-]
• PubChem CID: 67151276
• Molecular Weight: 235.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids and derivatives
• Alternative Parents: N-acylpiperidines Nitroaromatic compounds 2-heteroaryl carboxamides Tertiary carboxylic acid amides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-piperidine - Pyridine carboxylic acid or derivatives - 2-heteroaryl carboxamide - Nitroaromatic compound - Piperidine - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Organic oxoazanium - Azacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic salt - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids and derivatives. These are compounds containing a pyridine ring bearing a carboxylic acid group or a derivative thereof.
• 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: 235.240 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 235.096 Da
• Monoisotopic Mass: 235.096 Da
• Topological Polar Surface Area: 79.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 297.000
• 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