3-(5-Amino-1,3,4-oxadiazol-2-yl)benzonitrile - ≥97% , CAS No.1016521-87-1

CAS: 1016521-87-1 Cat. No.: A1343130 Molecular Weight: 186.17 EC Number: 870-786-5 PubChem CID: 20116621

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)C2=NN=C(O2)N)C#N
• IUPAC Name: 3-(5-amino-1,3,4-oxadiazol-2-yl)benzonitrile
• InChIKey: NBSLHZOUTRJQPP-UHFFFAOYSA-N
• INCHI: 1S/C9H6N4O/c10-5-6-2-1-3-7(4-6)8-12-13-9(11)14-8/h1-4H,(H2,11,13)
• Isomeric SMILES: C1=CC(=CC(=C1)C2=NN=C(O2)N)C#N
• PubChem CID: 20116621
• Molecular Weight: 186.17

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: Heteroaromatic compounds 1,3,4-oxadiazoles Oxacyclic compounds Nitriles Azacyclic compounds Primary amines Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzonitrile - 1,3,4-oxadiazole - Azole - Oxadiazole - Heteroaromatic compound - Oxacycle - Azacycle - Organoheterocyclic compound - Nitrile - Carbonitrile - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Cyanide - Organic oxygen compound - Aromatic heteromonocyclic 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: 186.170 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 186.054 Da
• Monoisotopic Mass: 186.054 Da
• Topological Polar Surface Area: 88.700 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 248.000
• 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