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1-Methyl-2-pyrrolidinone
1-Methyl-2-pyrrolidinone ID: API-42681
CAS:872-50-4
Supplier:APIchem

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SMILES:O=C1N(CCC1)C	ChemMol.com
FORMULA: C5H9NO
MASS: 99.1311
EXACT MASS: 99.0684139
INTERATOMIC DISTANCES

              O   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    1.7820     0.0000 
   C   3    2.5876     1.6180     0.0000 
   C   4    2.5876     1.0000     0.9999     0.0000 
   C   5    1.7821     1.6180     1.0000     1.6180     0.0000 
   C   6    1.0001     1.0000     1.6180     1.6180     0.9999     0.0000 
   C   7    2.1756     1.0000     2.5876     1.7820     2.5876     1.7820 
   H   8    2.8881     2.1989     0.6200     1.6116     1.1202     2.0014 
   H   9    3.1853     2.0013     0.6199     1.1201     1.6116     2.1988 
   H  10    3.1853     1.6116     1.1202     0.6200     2.0014     2.1989 
   H  11    2.8881     1.1202     1.6116     0.6201     2.1989     2.0014 
   H  12    1.5351     2.0014     1.6117     2.1989     0.6200     1.1201 
   H  13    2.2973     2.1989     1.1202     2.0014     0.6200     1.6116 
   H  14    2.7018     1.1766     2.5416     1.5990     2.7749     2.1362 
   H  15    2.5890     1.6200     3.1981     2.3514     3.1981     2.3514 
   H  16    1.7132     1.1766     2.7749     2.1362     2.5416     1.5990 

              C   7      H   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   H   8    3.1853     0.0000 
   H   9    2.8880     0.8297     0.0000 
   H  10    2.2972     1.6169     0.8704     0.0000 
   H  11    1.5350     2.2129     1.6169     0.8297     0.0000 
   H  12    2.8881     1.6170     2.2129     2.6163     2.7509     0.0000 
   H  13    3.1853     0.8704     1.6169     2.2380     2.6163     0.8298 
   H  14    0.6200     3.1608     2.7117     1.9889     1.1633     3.1776 
   H  15    0.6200     3.8004     3.4689     2.8183     2.0109     3.4689 
   H  16    0.6200     3.3272     3.1776     2.7142     2.0318     2.7117 

              H  13      H  14      H  15      H  16
              --------------------------------------------
   H  13    0.0000 
   H  14    3.3272     0.0000 
   H  15    3.8004     0.8768     0.0000 
   H  16    3.1608     1.2400     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.2756123026
   N   2   -0.3045193428
   C   3   -0.0288988055
   C   4    0.0147953967
   C   5    0.0255636203
   C   6    0.2153695099
   C   7    0.0031403564
   H   8    0.0284891024
   H   9    0.0284891024
   H  10    0.0464409509
   H  11    0.0464409509
   H  12    0.0358832249
   H  13    0.0358832249
   H  14    0.0428450037
   H  15    0.0428450037
   H  16    0.0428450037


BOND ANGLES
   4    2    6   C3  Nam   C2    107.997
   4    2    7   C3  Nam   C3    126.001
   6    2    7   C2  Nam   C3    126.001
   4    3    5   C3   C3   C3    108.000
   4    3    8   C3   C3   HC    167.999
   4    3    9   C3   C3   HC     84.000
   5    3    8   C3   C3   HC     84.001
   5    3    9   C3   C3   HC    167.999
   8    3    9   HC   C3   HC     83.999
   2    4    3  Nam   C3   C3    108.001
   2    4   10  Nam   C3   HC    167.992
   2    4   11  Nam   C3   HC     83.996
   3    4   10   C3   C3   HC     84.007
   3    4   11   C3   C3   HC    168.003
  10    4   11   HC   C3   HC     83.996
   3    5    6   C3   C3   C2    108.000
   3    5   12   C3   C3   HC    168.001
   3    5   13   C3   C3   HC     84.001
   6    5   12   C2   C3   HC     83.999
   6    5   13   C2   C3   HC    167.999
  12    5   13   HC   C3   HC     84.001
   1    6    2   O2   C2  Nam    125.995
   1    6    5   O2   C2   C3    126.004
   2    6    5  Nam   C2   C3    108.001
   2    7   14  Nam   C3   HC     90.000
   2    7   15  Nam   C3   HC    179.974
   2    7   16  Nam   C3   HC     90.000
  14    7   15   HC   C3   HC     90.000
  14    7   16   HC   C3   HC    179.974
  15    7   16   HC   C3   HC     90.000


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