Aeroplysinin I

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Properties Simple | Detailed

Formula C9H9Br2NO3
IUPAC Name 2-[(1r,6s)-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 -261.4 ± 16.7 kJ·mol−1
Dipole Moment 3.84 ± 1.08 D
Volume 276.9 Å 3
Surface Area 245.93 Å 2
HOMO Energy -9.69 ± 0.55 eV
LUMO Energy -1.55 ± eV
Point Group Symmetry C1
Synonyms
  • (+-)-aeroplysinin i
  • 2,4-cyclohexadiene-1-acetonitrile, 3,5-dibromo-1,6-dihydroxy-4-methoxy-, trans-(+-)-
  • 2-[(1r,6s)-3,5-dibromo-1,6-dihydroxy-4-methoxy-1-cyclohexa-2,4-dienyl]acetonitrile
  • 2-[(1r,6s)-3,5-dibromo-1,6-dihydroxy-4-methoxy-1-cyclohexa-2,4-dienyl]ethanenitrile
CAS Number(s)
  • 30951-40-7
InChIKey BGYNLOSBKBOJJD-RKDXNWHRSA-N
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Elements H C O Br N