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Methyl nitroacetate
Methyl nitroacetate ID: API-45828
CAS:2483-57-0
Supplier:APIchem

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SMILES:O(C(=O)C[N+](=O)[O-])C	ChemMol.com
FORMULA: C3H5NO4
MASS: 119.0761
EXACT MASS: 119.0218576
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   O   3    3.4641     3.0000     0.0000 
   O   4    3.0000     1.7321     1.7320     0.0000 
   N   5    2.6458     2.0000     1.0000     1.0000     0.0000 
   C   6    1.7321     1.7321     1.7320     1.7320     1.0000     0.0000 
   C   7    1.0000     1.0000     2.6458     2.0000     1.7321     1.0001 
   C   8    1.0000     2.0000     4.3589     3.6055     3.4641     2.6458 
   H   9    2.1829     2.3452     1.4156     2.0296     1.0813     0.6200 
   H  10    1.4157     2.0296     2.1828     2.3451     1.5967     0.6200 
   H  11    1.1766     2.5557     4.6402     4.0750     3.8121     2.9083 
   H  12    1.6199     2.3715     4.9339     4.0601     4.0130     3.2380 
   H  13    1.1766     1.4955     4.1517     3.1879     3.1995     2.5121 

              C   7      C   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   H   9    1.5968     3.1512     0.0000 
   H  10    1.0813     2.4060     0.7970     0.0000 
   H  11    2.1114     0.6200     3.3355     2.5476     0.0000 
   H  12    2.2900     0.6200     3.7599     3.0232     0.8768     0.0000 
   H  13    1.5200     0.6200     3.0828     2.4200     1.2399     0.8768 

              H  13
              -----------
   H  13    0.0000 



ATOMIC CHARGES
   O   1   -0.4633946538
   O   2   -0.2434096706
   O   3   -0.5813130309
   O   4    0.0349417126
   N   5    0.0495180129
   C   6    0.3022141707
   C   7    0.3790811359
   C   8    0.0818758854
   H   9    0.1211078554
   H  10    0.1211078554
   H  11    0.0660902423
   H  12    0.0660902423
   H  13    0.0660902423


BOND ANGLES
   7    1    8   C2   O3   C3    119.999
   3    5    4   O-  Ntr   O2    120.001
   3    5    6   O-  Ntr   C3    119.999
   4    5    6   O2  Ntr   C3    120.001
   5    6    7  Ntr   C3   C2    120.001
   5    6    9  Ntr   C3   HC     80.006
   5    6   10  Ntr   C3   HC    159.996
   7    6    9   C2   C3   HC    159.993
   7    6   10   C2   C3   HC     80.003
   9    6   10   HC   C3   HC     79.990
   1    7    2   O3   C2   O2    120.001
   1    7    6   O3   C2   C3    120.001
   2    7    6   O2   C2   C3    119.998
   1    8   11   O3   C3   HC     90.001
   1    8   12   O3   C3   HC    179.974
   1    8   13   O3   C3   HC     89.999
  11    8   12   HC   C3   HC     90.000
  11    8   13   HC   C3   HC    179.974
  12    8   13   HC   C3   HC     90.000


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