5-amino-1-(4-phenoxyphenyl)-1H-imidazole-4-carbonitrile , CAS No.551921-57-4

CAS: 551921-57-4 Cat. No.: A1283989 Molecular Weight: 276.3 PubChem CID: 1481174

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)OC2=CC=C(C=C2)N3C=NC(=C3N)C#N
• IUPAC Name: 5-amino-1-(4-phenoxyphenyl)imidazole-4-carbonitrile
• InChIKey: RRNDKKVSZPULNH-UHFFFAOYSA-N
• INCHI: 1S/C16H12N4O/c17-10-15-16(18)20(11-19-15)12-6-8-14(9-7-12)21-13-4-2-1-3-5-13/h1-9,11H,18H2
• Isomeric SMILES: C1=CC=C(C=C1)OC2=CC=C(C=C2)N3C=NC(=C3N)C#N
• PubChem CID: 1481174
• Molecular Weight: 276.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Phenylimidazoles Diarylethers Phenoxy compounds Phenol ethers N-substituted imidazoles Aminoimidazoles Heteroaromatic compounds Nitriles Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - 1-phenylimidazole - Phenoxy compound - Phenol ether - Aminoimidazole - N-substituted imidazole - Azole - Imidazole - Heteroaromatic compound - Nitrile - Carbonitrile - Ether - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Amine - Primary amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• 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: 276.290 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 276.101 Da
• Monoisotopic Mass: 276.101 Da
• Topological Polar Surface Area: 76.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 379.000
• 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