Ethanone, 1-cyclopropyl-, oxime , CAS No.51761-72-9

CAS: 51761-72-9 Cat. No.: E1045076 Molecular Weight: 99.133 PubChem CID: 5355375

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=NO)C1CC1
• IUPAC Name: (NE)-N-(1-cyclopropylethylidene)hydroxylamine
• InChIKey: HTMLLPBZMWBCDN-GQCTYLIASA-N
• INCHI: 1S/C5H9NO/c1-4(6-7)5-2-3-5/h5,7H,2-3H2,1H3/b6-4+
• Isomeric SMILES: C/C(=N\O)/C1CC1
• PubChem CID: 5355375
• Molecular Weight: 99.133

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Oximes

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Oximes
• Intermediate Tree Nodes: Not available
• Direct Parent: Ketoximes
• Alternative Parents: Organopnictogen compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Ketoxime - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as ketoximes. These are organic compounds with the general formula RC(R')=NOH (R,R' = organyl).
• 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: 99.130 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 99.0684 Da
• Monoisotopic Mass: 99.0684 Da
• Topological Polar Surface Area: 32.600 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 94.300
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1