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1-N-ETHOXYCARBONYL-3-PYRROLIDONE
1-N-ETHOXYCARBONYL-3-PYRROLIDONE ID: API-9418
CAS:14891-10-2
Supplier:APIchem

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SMILES:O(C(=O)N1CCC(=O)C1)CC	ChemMol.com
FORMULA: C7H11NO3
MASS: 157.1671
EXACT MASS: 157.0738932
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.3154     0.0000 
   O   3    1.7320     3.8542     0.0000 
   N   4    1.7320     2.5876     1.7320     0.0000 
   C   5    2.0886     2.5876     2.6767     1.0000     0.0000 
   C   6    3.0608     1.7820     3.3317     1.6180     0.9999     0.0000 
   C   7    2.6767     1.7819     2.0886     1.0000     1.6180     1.6180 
   C   8    3.3317     1.0000     3.0608     1.6180     1.6180     1.0000 
   C   9    1.0000     3.5201     1.0000     1.0000     1.7820     2.5876 
   C  10    1.0000     5.2267     2.0000     2.6457     3.0883     4.0553 
   C  11    1.7320     6.0457     2.9999     3.4641     3.7046     4.7030 
   H  12    2.3947     2.8881     3.2402     1.6116     0.6200     1.1202 
   H  13    1.5713     3.1853     2.5190     1.1202     0.6201     1.6116 
   H  14    3.6807     1.5351     3.8801     2.1989     1.6116     0.6200 
   H  15    3.1768     2.2972     3.7316     2.0013     1.1201     0.6199 
   H  16    2.5190     2.2972     1.5713     1.1202     2.0014     2.1989 
   H  17    3.2402     1.5351     2.3947     1.6116     2.1989     2.0014 
   H  18    1.5967     5.7029     2.1943     3.1512     3.6737     4.6240 
   H  19    1.0813     4.9268     1.4331     2.4060     3.0312     3.9388 
   H  20    1.5200     5.7394     3.0633     3.1995     3.2906     4.2887 
   H  21    2.2901     6.5787     3.6200     4.0130     4.1623     5.1614 
   H  22    2.1115     6.3977     3.0634     3.8121     4.1701     5.1589 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.9999     0.0000 
   C   9    1.7820     2.5876     0.0000 
   C  10    3.5129     4.2636     1.7320     0.0000 
   C  11    4.3965     5.0579     2.6457     1.0000     0.0000 
   H  12    2.1989     2.0014     2.2972     3.3785     3.8564     0.0000 
   H  13    2.0014     2.1989     1.5350     2.5633     3.1118     0.8297 
   H  14    2.0014     1.1202     3.1853     4.6753     5.3160     1.6169 
   H  15    2.1988     1.6116     2.8880     4.1746     4.7094     0.8704 
   H  16    0.6201     1.6116     1.5350     3.2322     4.1756     2.6162 
   H  17    0.6200     1.1202     2.2972     4.0223     4.9397     2.7508 
   H  18    3.9512     4.7633     2.1829     0.6200     1.0812     3.9883 
   H  19    3.1646     4.0031     1.4156     0.6200     1.5967     3.4208 
   H  20    4.1757     4.7410     2.5121     1.1766     0.6200     3.3696 
   H  21    4.9666     5.5837     3.2380     1.6200     0.6201     4.2450 
   H  22    4.6895     5.4275     2.9083     1.1766     0.6201     4.3771 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.2129     0.0000 
   H  15    1.6169     0.8297     0.0000 
   H  16    2.2380     2.6163     2.7508     0.0000 
   H  17    2.6162     2.2380     2.6162     0.8297     0.0000 
   H  18    3.1677     5.2426     4.7718     3.6002     4.4164     0.0000 
   H  19    2.5913     4.5514     4.1483     2.8032     3.6204     0.7970 
   H  20    2.6780     4.8900     4.2354     4.0388     4.7527     1.5200 
   H  21    3.5521     5.7648     5.1117     4.7722     5.5230     1.6309 
   H  22    3.6006     5.7773     5.2143     4.3965     5.1945     0.8924 

              H  19      H  20      H  21      H  22
              --------------------------------------------
   H  19    0.0000 
   H  20    1.7880     0.0000 
   H  21    2.2128     0.8768     0.0000 
   H  22    1.6343     1.2400     0.8769     0.0000 



ATOMIC CHARGES
   O   1   -0.4505273287
   O   2   -0.2956798052
   O   3   -0.2262458682
   N   4   -0.2599026979
   C   5    0.0249879691
   C   6    0.0233331272
   C   7    0.0761289461
   C   8    0.1520692588
   C   9    0.4032357303
   C  10    0.0912526571
   C  11   -0.0305334427
   H  12    0.0469696003
   H  13    0.0469696003
   H  14    0.0357446084
   H  15    0.0357446084
   H  16    0.0543850175
   H  17    0.0543850175
   H  18    0.0695000360
   H  19    0.0695000360
   H  20    0.0262276432
   H  21    0.0262276432
   H  22    0.0262276432


BOND ANGLES
   9    1   10   C2   O3   C3    120.001
   5    4    7   C3  Nam   C3    107.997
   5    4    9   C3  Nam   C2    126.001
   7    4    9   C3  Nam   C2    126.001
   4    5    6  Nam   C3   C3    108.001
   4    5   12  Nam   C3   HC    167.992
   4    5   13  Nam   C3   HC     83.996
   6    5   12   C3   C3   HC     84.007
   6    5   13   C3   C3   HC    168.003
  12    5   13   HC   C3   HC     83.996
   5    6    8   C3   C3   C2    108.000
   5    6   14   C3   C3   HC    167.999
   5    6   15   C3   C3   HC     84.000
   8    6   14   C2   C3   HC     84.001
   8    6   15   C2   C3   HC    167.999
  14    6   15   HC   C3   HC     83.999
   4    7    8  Nam   C3   C2    108.001
   4    7   16  Nam   C3   HC     83.996
   4    7   17  Nam   C3   HC    167.992
   8    7   16   C2   C3   HC    168.003
   8    7   17   C2   C3   HC     84.007
  16    7   17   HC   C3   HC     83.996
   2    8    6   O2   C2   C3    126.001
   2    8    7   O2   C2   C3    125.999
   6    8    7   C3   C2   C3    108.000
   1    9    3   O3   C2   O2    119.999
   1    9    4   O3   C2  Nam    120.001
   3    9    4   O2   C2  Nam    120.001
   1   10   11   O3   C3   C3    120.001
   1   10   18   O3   C3   HC    160.004
   1   10   19   O3   C3   HC     80.006
  11   10   18   C3   C3   HC     79.995
  11   10   19   C3   C3   HC    159.993
  18   10   19   HC   C3   HC     79.998
  10   11   20   C3   C3   HC     90.001
  10   11   21   C3   C3   HC    179.974
  10   11   22   C3   C3   HC     90.004
  20   11   21   HC   C3   HC     89.995
  20   11   22   HC   C3   HC    179.974
  21   11   22   HC   C3   HC     90.000


TORSION ANGLES
  10    1    9    3      0.026
  10    1    9    4    179.974
   9    1   10   11    179.974
   9    1   10   18      0.026
   9    1   10   19      0.026
   7    4    5    6      0.026
   7    4    5   12    179.974
   7    4    5   13    179.974
   9    4    5    6    179.974
   9    4    5   12      0.026
   9    4    5   13      0.026
   5    4    7    8      0.026
   5    4    7   16    179.974
   5    4    7   17    179.974
   9    4    7    8    179.974
   9    4    7   16      0.026
   9    4    7   17      0.026
   5    4    9    1      0.026
   5    4    9    3    179.974
   7    4    9    1    179.974
   7    4    9    3      0.026
   4    5    6    8      0.026
   4    5    6   14    179.974
   4    5    6   15    179.974
  12    5    6    8    179.974
  12    5    6   14      0.026
  12    5    6   15      0.026
  13    5    6    8    179.974
  13    5    6   14      0.026
  13    5    6   15      0.026
   5    6    8    2    179.974
   5    6    8    7      0.026
  14    6    8    2      0.026
  14    6    8    7    179.974
  15    6    8    2      0.026
  15    6    8    7    179.974
   4    7    8    2    179.974
   4    7    8    6      0.026
  16    7    8    2      0.026
  16    7    8    6    179.974
  17    7    8    2      0.026
  17    7    8    6    179.974
   1   10   11   20      0.026
   1   10   11   21      0.026
   1   10   11   22    179.974
  18   10   11   20    179.974
  18   10   11   21    179.974
  18   10   11   22      0.026
  19   10   11   20    179.974
  19   10   11   21    179.974
  19   10   11   22      0.026