Sign In Join Free

Products Information

Ethyl 2-methoxyisonicotinate
Ethyl 2-methoxyisonicotinate ID: API-28868
CAS:105596-61-0
Supplier:APIchem

Get a quote


SMILES:c1cnc(cc1C(=O)OCC)OC	ChemMol.com
FORMULA: C9H11NO3
MASS: 181.1885
EXACT MASS: 181.0738932
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6001     0.0000 
   N   3    1.0394     0.6001     0.0000 
   C   4    1.2001     1.0393     0.6000     0.0000 
   C   5    1.0393     1.2001     1.0393     0.6001     0.0000 
   C   6    0.6001     1.0394     1.2001     1.0393     0.6000     0.0000 
   C   7    1.0340     1.5819     1.7943     1.5823     1.0345     0.5942 
   O   8    1.5798     2.1556     2.3922     2.1559     1.5802     1.1921 
   O   9    0.5953     1.1954     1.5827     1.5832     1.1966     0.5966 
   C  10    1.1935     1.5808     2.1567     2.3936     2.1575     1.5819 
   C  11    1.0326     1.5810     2.0720     2.1572     1.7945     1.1945 
   O  12    1.7963     1.5836     1.0354     0.5961     1.0365     1.5842 
   C  13    2.3942     2.1574     1.5815     1.1941     1.5823     2.1579 

              C   7      O   8      O   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    0.5979     0.0000 
   O   9    0.5979     1.0356     0.0000 
   C  10    1.5820     1.7938     1.0357     0.0000 
   C  11    1.0356     1.1958     0.5979     0.5980     0.0000 
   O  12    2.0710     2.6059     2.1557     2.9897     2.7399     0.0000 
   C  13    2.6061     3.1066     2.7400     3.5877     3.3290     0.5979 

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



ATOMIC CHARGES
   C   1    0.0273299391
   C   2    0.1022701755
   N   3   -0.2101363711
   C   4    0.2251882899
   C   5    0.0641492173
   C   6    0.0818249892
   C   7    0.3414085069
   O   8   -0.2448913565
   O   9   -0.4454308854
   C  10    0.0512819804
   C  11    0.2088937997
   O  12   -0.4561204408
   C  13    0.2542321558


BOND ANGLES
   2    1    6  Car  Car  Car    119.996
   1    2    3  Car  Car  Nar    119.996
   2    3    4  Car  Nar  Car    120.003
   3    4   12  Nar  Car   O3    119.907
   5    4   12  Car  Car   O3    120.092
   3    4    5  Nar  Car  Car    120.001
   4    5    6  Car  Car  Car    120.001
   5    6    7  Car  Car   C2    120.059
   1    6    7  Car  Car   C2    119.938
   1    6    5  Car  Car  Car    120.003
   6    7    8  Car   C2   O2    179.974
   6    7    9  Car   C2   O3     60.062
   8    7    9   O2   C2   O3    119.996
   7    9   11   C2   O3   C3    120.009
   9   11   10   O3   C3   C3    120.013
   4   12   13  Car   O3   C3    179.912


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