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Home> Hot Product Listed M   > MOLPORT-009-566-639
3958-56-3 structure

MOLPORT-009-566-639

Iupac Name:1-(iodomethyl)-3-nitrobenzene
CAS No.:3958-56-3
Molecular Weight:263.034
Molecular Formula:C21H26N4O3 (isomer)
Names and Identifiers
Synonyms

MCULE-3521575855 n-cycloheptyl-n-methyl-2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]acetamide T6818515 Z764614746 ZINC58280970

Inchi
InChI=1S/C7H6INO2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H,5H2
InChkey
VMRVVTVWRDVDAM-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=CC(=C1)[N+](=O)[O-])CI
Properties
Refractive Index
1.665
Computational chemical data
  • Molecular Weight:263.034g/mol
  • Molecular Formula:C21H26N4O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.1
  • Exact Mass:262.944
  • Monoisotopic Mass:262.944
  • Complexity:146
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:45.8A^2
  • Heavy Atom Count:11
  • 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: AAADcYBiMAAAAgAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAkAAAADAiDGAAwwIAQQACB AiRCQwCCAAAgAgAoiAAAZIoIICKAkZGAIABggAAIyAcQgAAOAAAAQAAAAAAAAACAAAAAAAAAAAAA AA==
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