(+)-Aeroplysinin

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Properties Simple | Detailed

Formula C9H9Br2NO3
IUPAC Name 2-[(1s,6r)-3,5-dibromo-1,6-dihydroxy-4-methoxy-cyclohexa-2,4-dien-1-yl]acetonitrile
Molecular Mass 338.981 g·mol−1
Heat of Formation -262.9 ± 16.7 kJ·mol−1
Dipole Moment 4.37 ± 1.08 D
Volume 276.42 Å 3
Surface Area 242.85 Å 2
HOMO Energy -9.81 ± 0.55 eV
LUMO Energy -1.39 ± eV
Point Group Symmetry C1
Synonyms
  • (+)-aeroplysinin i
  • (.+-.)-aeroplysinin i
  • 2,4-cyclohexadiene-1-acetonitrile, 3,5-dibromo-1,6-dihydroxy-4-methoxy-
  • 2,4-cyclohexadiene-1-acetonitrile, 3,5-dibromo-1,6-dihydroxy-4-methoxy-, (1s-trans)-
  • 2,4-cyclohexadiene-1-acetonitrile, 3,5-dibromo-1,6-dihydroxy-4-methoxy-, trans-(+)-
  • 2-[(1s,6r)-3,5-dibromo-1,6-dihydroxy-4-methoxy-1-cyclohexa-2,4-dienyl]acetonitrile
  • 2-[(1s,6r)-3,5-dibromo-1,6-dihydroxy-4-methoxy-1-cyclohexa-2,4-dienyl]ethanenitrile
  • 3,5-dibromo-1,5-dihydroxy-4-methoxy-2,4-cyclohexadiene-1-acetonitrile
  • aeroplysinin i
  • aeroplysinin-1
  • hsci1_000046
CAS Number(s)
  • 55057-73-3
  • 28656-91-9
InChIKey BGYNLOSBKBOJJD-IUCAKERBSA-N
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Elements H C O Br N