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Home> Hot Product Listed Z   > ZINC20431296
1167055-46-0 structure

ZINC20431296

Iupac Name:4-bromo-1H-indole-7-carbonitrile
CAS No.:1167055-46-0
Molecular Weight:221.057
Molecular Formula:C14H15BO3 (isomer)
Names and Identifiers
Synonyms

AKOS005745138 BBL007146 methyl [(3-methoxyphenyl)sulfonyl]acetate mfcd11189469 MOLPORT-005-238-421 SCHEMBL2069738 STL134649

Inchi
InChI=1S/C9H5BrN2/c10-8-2-1-6(5-11)9-7(8)3-4-12-9/h1-4,12H
InChkey
JRCFPOKROROTNV-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=C2C=CNC2=C1C#N)Br
Computational chemical data
  • Molecular Weight:221.057g/mol
  • Molecular Formula:C14H15BO3
  • Compound Is Canonicalized:True
  • Exact Mass:219.964
  • Monoisotopic Mass:219.964
  • Complexity:220
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:39.6A^2
  • Heavy Atom Count:12
  • 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: AAADcYBzAAAAEAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHABQAAABrAjBHgQ8wPLJkACw BzRnRACigCAxAiQI2aA4ZLgIoOLAkJGEIAhgkADIyh8QgMAOAgACAAECgAAEAAQAAgUAAAAAAAAA AA==
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