N-Nitroso-3-hydroxypiperidine , CAS No.55556-85-9

CAS: 55556-85-9 Cat. No.: N1040742 Molecular Weight: 130.150 EC Number: 877-100-3

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CC(CN(C1)N=O)O
• IUPAC Name: 1-nitrosopiperidin-3-ol
• InChIKey: QCVPQZJTIBYSOX-UHFFFAOYSA-N
• INCHI: 1S/C5H10N2O2/c8-5-2-1-3-7(4-5)6-9/h5,8H,1-4H2
• Molecular Weight: 130.150

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Nitrosopiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Nitrosopiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrosopiperidines
• Alternative Parents: Secondary alcohols Organic N-nitroso compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 1-nitrosopiperidine - Organic n-nitroso compound - Secondary alcohol - Organic nitroso compound - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Alcohol - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrosopiperidines. These are piperidines with a nitroso functional group attached to the piperidine ring.
• 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: 130.150 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 130.074 Da
• Monoisotopic Mass: 130.074 Da
• Topological Polar Surface Area: 52.900 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 107.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1