1-(4-Cyanophenyl)guanidine nitrate , CAS No.5637-41-2

CAS: 5637-41-2 Cat. No.: C972095 Molecular Weight: 223.19 PubChem CID: 51000258

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C#N)N=C(N)N.[N+](=O)(O)[O-]
• IUPAC Name: 2-(4-cyanophenyl)guanidine;nitric acid
• InChIKey: VEMGTEYSZCHJBT-UHFFFAOYSA-N
• INCHI: 1S/C8H8N4.HNO3/c9-5-6-1-3-7(4-2-6)12-8(10)11;2-1(3)4/h1-4H,(H4,10,11,12);(H,2,3,4)
• Isomeric SMILES: C1=CC(=CC=C1C#N)N=C(N)N.[N+](=O)(O)[O-]
• PubChem CID: 51000258
• Molecular Weight: 223.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Organic nitrates Organic nitro compounds Organic nitric acids Guanidines Propargyl-type 1,3-dipolar organic compounds Nitriles Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Organic nitrate - Guanidine - Organic nitric acid - Organic nitric acid or derivatives - Organic nitro compound - Carbonitrile - Nitrile - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Organic oxygen compound - Organic nitrogen compound - Organic salt - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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: 223.190 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 223.071 Da
• Monoisotopic Mass: 223.071 Da
• Topological Polar Surface Area: 154.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 237.000
• 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: 2

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