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Home> Encyclopedia > Hot Product Listed 6   > 6,9-Methano-6H-azepino[1,2-a]benzimidazole
835-71-2 structure

6,9-Methano-6H-azepino[1,2-a]benzimidazole

Iupac Name:2-(4-methylphenyl)-1,3-benzoxazole
CAS No.:835-71-2
Molecular Weight:209.248
Molecular Formula:C10H8N2O2 (isomer)
Names and Identifiers
Synonyms

3,10-diazatetracyclo[10.2.1.0(2),(1)?.0?,?]pentadeca-2,4,6,8,11,13-hexaene 6,9-methano-6h-azepino[1,2-a]benzimidazole (8ci,9ci) 6,9-Methano-6H-azepino[1,2-a]benzimidazole(8CI,9CI) 6h-6,9-methanoazepino[1,2-a]benzimidazole CTK1A0790 DTXSID50663588 PL016729

Inchi
InChI=1S/C14H11NO/c1-10-6-8-11(9-7-10)14-15-12-4-2-3-5-13(12)16-14/h2-9H,1H3
InChkey
UTMZWCTVPHAOJZ-UHFFFAOYSA-N
Canonical Smiles
CC1=CC=C(C=C1)C2=NC3=CC=CC=C3O2
Properties
Density
1.035 g/mL at 20 °C
Melting Point
112-114 °C
Refractive Index
1.623
Computational chemical data
  • Molecular Weight:209.248g/mol
  • Molecular Formula:C10H8N2O2
  • Compound Is Canonicalized:True
  • Exact Mass:209.084
  • Monoisotopic Mass:209.084
  • Complexity:235
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:26A^2
  • Heavy Atom Count:16
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccByIAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAAAAAADAyBngAyxrIIFECo A6VyVASCiCAvYiAImCG3bNgOJrLEtbuPOSjkxBHY6YeYyDCOQAAAAAAAEACAAAAAAAAgAAAAAAAA AA==
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