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1-Methyl-5-nitro-1H-imidazole-2-methanol
1-Methyl-5-nitro-1H-imidazole-2-methanol ID: API-42918
CAS:936-05-0
Supplier:APIchem

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SMILES:OCc1n(c(nc1)[N+](=O)[O-])C	ChemMol.com
FORMULA: C5H7N3O3
MASS: 157.1274
EXACT MASS: 157.0487411
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      N   5      N   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    5.0065     0.0000 
   O   3    4.7651     1.7321     0.0000 
   N   4    2.6768     2.6767     2.0886     0.0000 
   N   5    3.0609     2.0885     2.6767     1.6180     0.0000 
   N   6    4.3156     1.0000     1.0000     1.7820     1.7821     0.0000 
   C   7    1.7321     3.3317     3.0608     1.0000     1.6180     2.5876 
   C   8    3.3318     1.7320     1.7321     1.0000     0.9999     1.0001 
   C   9    1.0001     4.3155     3.8543     1.7820     2.5876     3.5202 
   C  10    2.0886     3.0608     3.3318     1.6180     1.0000     2.5876 
   C  11    3.1719     3.1718     1.9908     1.0000     2.5876     2.1756 
   H  12    1.0813     4.8667     4.2587     2.2511     3.2017     4.0269 
   H  13    1.5968     4.1543     3.4639     1.4934     2.6728     3.2752 
   H  14    1.9696     3.5405     3.9408     2.2160     1.4538     3.1610 
   H  15    2.7095     3.6809     2.6054     1.1766     2.7749     2.7018 
   H  16    3.5862     3.5861     2.1727     1.6200     3.1981     2.5890 
   H  17    3.6809     2.7094     1.3811     1.1766     2.5416     1.7132 
   H  18    0.6200     5.5994     5.2661     3.1840     3.6771     4.8764 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.6180     0.0000 
   C   9    1.0001     2.5876     0.0000 
   C  10    0.9999     1.6180     1.7821     0.0000 
   C  11    1.7820     1.7820     2.1756     2.5876     0.0000 
   H  12    1.5969     3.1348     0.6200     2.3986     2.4210     0.0000 
   H  13    1.0813     2.4337     0.6200     2.0509     1.6410     0.7971 
   H  14    1.4537     2.2160     1.9763     0.6201     3.1609     2.5515 
   H  15    1.5990     2.1362     1.7132     2.5416     0.6200     1.8594 
   H  16    2.3514     2.3514     2.5890     3.1981     0.6200     2.7126 
   H  17    2.1362     1.5990     2.7018     2.7749     0.6200     3.0057 
   H  18    2.2901     3.9055     1.4158     2.7084     3.5568     1.2046 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.3869     0.0000 
   H  15    1.1205     3.0502     0.0000 
   H  16    1.9960     3.7611     0.8768     0.0000 
   H  17    2.2133     3.3835     1.2400     0.8768     0.0000 
   H  18    1.9203     2.5719     3.0331     3.9004     4.1073     0.0000 




ATOMIC CHARGES
   O   1   -0.3889144392
   O   2   -0.5734705052
   O   3    0.0446481122
   N   4   -0.2699396216
   N   5   -0.1711647355
   N   6    0.1195331958
   C   7    0.0693672679
   C   8    0.4502827082
   C   9    0.0859533677
   C  10    0.0576359073
   C  11    0.0192167249
   H  12    0.0622307862
   H  13    0.0622307862
   H  14    0.0850597078
   H  15    0.0458066748
   H  16    0.0458066748
   H  17    0.0458066748
   H  18    0.2099107130


BOND ANGLES
   9    1   18   C3   O3   HO    119.997
   7    4    8  Car  Nar  Car    107.997
   7    4   11  Car  Nar   C3    126.001
   8    4   11  Car  Nar   C3    126.001
   8    5   10  Car  Nar  Car    108.000
   2    6    3   O-  Ntr   O2    120.005
   2    6    8   O-  Ntr  Car    119.992
   3    6    8   O2  Ntr  Car    120.004
   4    7    9  Nar  Car   C3    125.995
   4    7   10  Nar  Car  Car    108.001
   9    7   10   C3  Car  Car    126.004
   4    8    5  Nar  Car  Nar    108.001
   4    8    6  Nar  Car  Ntr    125.995
   5    8    6  Nar  Car  Ntr    126.004
   1    9    7   O3   C3  Car    119.995
   1    9   12   O3   C3   HC     79.998
   1    9   13   O3   C3   HC    160.004
   7    9   12  Car   C3   HC    160.006
   7    9   13  Car   C3   HC     80.000
  12    9   13   HC   C3   HC     80.006
   5   10    7  Nar  Car  Car    108.000
   5   10   14  Nar  Car   HC    126.005
   7   10   14  Car  Car   HC    125.995
   4   11   15  Nar   C3   HC     90.000
   4   11   16  Nar   C3   HC    179.974
   4   11   17  Nar   C3   HC     90.000
  15   11   16   HC   C3   HC     90.000
  15   11   17   HC   C3   HC    179.974
  16   11   17   HC   C3   HC     90.000


TORSION ANGLES
  18    1    9    7    179.974
  18    1    9   12      0.026
  18    1    9   13      0.026
   8    4    7    9    179.974
   8    4    7   10      0.026
  11    4    7    9      0.026
  11    4    7   10    179.974
   7    4    8    5      0.026
   7    4    8    6    179.974
  11    4    8    5    179.974
  11    4    8    6      0.026
   7    4   11   15      0.026
   7    4   11   16    180.000
   7    4   11   17    179.974
   8    4   11   15    179.974
   8    4   11   16    180.000
   8    4   11   17      0.026
  10    5    8    4      0.026
  10    5    8    6    179.974
   8    5   10    7      0.026
   8    5   10   14    179.974
   2    6    8    4    179.974
   2    6    8    5      0.026
   3    6    8    4      0.026
   3    6    8    5    179.974
   4    7    9    1    179.974
   4    7    9   12      0.026
   4    7    9   13      0.026
  10    7    9    1      0.026
  10    7    9   12    179.974
  10    7    9   13    179.974
   4    7   10    5      0.026
   4    7   10   14    179.974
   9    7   10    5    179.974
   9    7   10   14      0.026