Gyromitrin , CAS No.16568-02-8

CAS: 16568-02-8 Cat. No.: G1298362 Molecular Weight: 100.12 PubChem CID: 9548611

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC=NN(C)C=O
• IUPAC Name: N-[(E)-ethylideneamino]-N-methylformamide
• InChIKey: IMAGWKUTFZRWSB-HWKANZROSA-N
• INCHI: 1S/C4H8N2O/c1-3-5-6(2)4-7/h3-4H,1-2H3/b5-3+
• Isomeric SMILES: C/C=N/N(C)C=O
• PubChem CID: 9548611
• Molecular Weight: 100.12

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Hydrazines and derivatives
        • Level5 Hydrazones
          • Level6 N-alkylated hydrazones

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Hydrazines and derivatives
• Intermediate Tree Nodes: Hydrazones
• Direct Parent: N-alkylated hydrazones
• Alternative Parents: Carboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: N-alkylated hydrazone - Carboxylic acid derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as n-alkylated hydrazones. These are organonitrogen compounds containing a hydrazone group that is substituted with an alkyl group. They have the generic structure RNN=C(R')R\" (R= alkyl group; R',R\"= H or organyl group).
• External Descriptors: Mushroom toxins

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: 100.120 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 100.064 Da
• Monoisotopic Mass: 100.064 Da
• Topological Polar Surface Area: 32.700 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 79.800
• 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