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diethyl (hydroxyimino)malonate

diethyl (hydroxyimino)malonate ID: BBC/350
CAS:6829-41-0
Supplier:Aronis

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SMILES:C(=NO)(C(=O)OCC)C(=O)OCC	
FORMULA: C7H11NO5
MASS: 189.1659
EXACT MASS: 189.0637225
INTERATOMIC DISTANCES

              C   1      C   2      C   3      N   4      O   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.3272     0.0000 
   C   3    1.3333     2.3034     0.0000 
   N   4    1.3272     2.3000     2.3034     0.0000 
   O   5    2.2999     1.3292     3.5183     2.6565     0.0000 
   O   6    2.3034     3.5152     1.3272     2.6583     4.6033     0.0000 
   O   7    2.3042     1.3308     2.6621     3.5172     2.3020     3.9893 
   O   8    2.3034     2.6583     1.3272     3.5152     3.9875     2.3000 
   O   9    2.2999     2.6565     3.5183     1.3292     2.3000     3.9875 
   C  10    3.3660     2.0990     3.9549     4.3886     2.3256     5.2778 
   C  11    2.6621     2.3055     2.3042     3.9893     3.5196     3.5172 
   C  12    4.5680     3.3752     4.9306     5.6751     3.6412     6.2509 
   C  13    3.9857     3.5152     3.5130     5.3129     4.6033     4.6000 

              O   7      O   8      O   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    2.3055     0.0000 
   O   9    3.9873     4.6033     0.0000 
   C  10    1.3259     3.6057     4.5014     0.0000 
   C  11    1.3333     1.3308     4.7945     2.4636     0.0000 
   C  12    2.3071     4.2731     5.8373     1.3359     2.9609     0.0000 
   C  13    2.3013     2.3000     6.0877     2.9541     1.3235     2.8327 

              C  13
              -----------
   C  13    0.0000 



ATOMIC CHARGES
   C   1    0.2741002824
   C   2    0.3691001492
   C   3    0.3691001492
   N   4   -0.0160305551
   O   5   -0.2428197819
   O   6   -0.2428197819
   O   7   -0.4441670088
   O   8   -0.4441670088
   O   9   -0.1427580132
   C  10    0.2089480841
   C  11    0.2089480841
   C  12    0.0512827004
   C  13    0.0512827004


BOND ANGLES
   2    1    3   C2   C2   C2    119.946
   2    1    4   C2   C2   N2    120.109
   3    1    4   C2   C2   N2    119.946
   1    2    5   C2   C2   O2    119.946
   1    2    7   C2   C2   O3    120.199
   5    2    7   O2   C2   O3    119.855
   1    3    6   C2   C2   O2    119.946
   1    3    8   C2   C2   O3    119.946
   6    3    8   O2   C2   O3    120.109
   1    4    9   C2   N2   O2    119.946
   2    7   10   C2   O3   C3    104.381
   3    8   11   C2   O3   C3    120.199
   7   10   12   O3   C3   C3    120.156
   8   11   13   O3   C3   C3    120.108


TORSION ANGLES
   5    2    1    3    179.974
   5    2    1    4      0.026
   7    2    1    3      0.026
   7    2    1    4    179.974
   6    3    1    2    179.974
   6    3    1    4      0.026
   8    3    1    2      0.026
   8    3    1    4    179.974
   9    4    1    2      0.026
   9    4    1    3    179.974
  10    7    2    1    179.974
  10    7    2    5      0.026
  11    8    3    1      0.026
  11    8    3    6    179.974
  12   10    7    2    179.974
  13   11    8    3    179.974