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3-Phthalimidopropionaldehyde
3-Phthalimidopropionaldehyde ID: API-45740
CAS:2436-29-5
Supplier:APIchem

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SMILES:O=C1N(CCC=O)C(=O)c2c1cccc2	ChemMol.com
FORMULA: C11H9NO3
MASS: 203.1941
EXACT MASS: 203.0582432
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.5104     0.0000 
   O   3    3.2731     4.7826     0.0000 
   N   4    1.7763     1.7763     3.4641     0.0000 
   C   5    2.1682     2.1682     2.6457     1.0000     0.0000 
   C   6    2.5818     1.7763     5.0499     1.6095     2.5788     0.0000 
   C   7    1.7763     2.5818     4.6944     1.6095     2.5788     1.0000 
   C   8    2.5787     1.0000     4.3906     0.9940     1.7763     0.9941 
   C   9    1.0000     2.5787     3.7016     0.9940     1.7763     1.6117 
   C  10    1.9835     3.1645     1.7320     1.7320     1.0000     3.3236 
   C  11    3.4782     2.2532     6.0481     2.5962     3.5401     1.0000 
   C  12    2.2532     3.4782     5.4453     2.5962     3.5401     1.7320 
   C  13    3.2418     3.7443     6.3819     3.3000     4.2911     2.0000 
   C  14    3.7443     3.2418     6.6478     3.3000     4.2911     1.7320 
   C  15    2.9121     3.8158     1.0000     2.6457     1.7320     4.2551 
   H  16    2.7044     2.4134     2.4059     1.5967     0.6200     3.1258 
   H  17    2.6372     1.6334     3.1512     1.0812     0.6200     2.4247 
   H  18    1.3695     3.0732     2.1828     1.4156     1.0813     2.9120 
   H  19    1.9011     3.7391     1.4156     2.1828     1.5967     3.7082 
   H  20    3.9873     2.1272     6.3523     2.8922     3.7625     1.4158 
   H  21    2.1272     3.9873     5.3971     2.8922     3.7625     2.2901 
   H  22    4.3602     3.6503     7.2585     3.8842     4.8667     2.2900 
   H  23    3.6503     4.3602     6.8610     3.8842     4.8667     2.6199 
   H  24    3.3969     3.7215     1.4157     2.8292     1.8397     4.4184 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.6117     0.0000 
   C   9    0.9941     1.6094     0.0000 
   C  10    3.0519     2.6707     2.0845     0.0000 
   C  11    1.7320     1.8228     2.5576     4.3197     0.0000 
   C  12    1.0000     2.5576     1.8228     3.8982     2.0000     0.0000 
   C  13    1.7320     2.9792     2.6956     4.7759     1.7320     1.0000 
   C  14    2.0000     2.6956     2.9792     4.9540     1.0000     1.7320 
   C  15    4.0465     3.5071     3.0842     1.0000     5.2394     4.8977 
   H  16    3.1929     2.2458     2.3930     1.0813     4.0558     4.1590 
   H  17    2.6647     1.4886     2.0448     1.5968     3.3112     3.6615 
   H  18    2.5147     2.4079     1.5257     0.6200     3.9111     3.3142 
   H  19    3.2860     3.1632     2.2919     0.6200     4.7076     4.0318 
   H  20    2.2901     1.9872     3.0271     4.6215     0.6200     2.6200 
   H  21    1.4158     3.0271     1.9872     3.9682     2.6200     0.6200 
   H  22    2.6199     3.2152     3.5979     5.5575     1.4157     2.2900 
   H  23    2.2900     3.5979     3.2152     5.2991     2.2900     1.4157 
   H  24    4.3433     3.5780     3.4268     1.4158     5.3729     5.2490 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    5.7735     5.9216     0.0000 
   H  16    4.8966     4.8530     1.4156     0.0000 
   H  17    4.3001     4.1557     2.1829     0.7971     0.0000 
   H  18    4.2191     4.4673     1.5967     1.4516     1.6889     0.0000 
   H  19    4.9665     5.2554     1.0813     1.6889     2.2064     0.7970 
   H  20    2.2901     1.4158     5.4909     4.2203     3.4396     4.2729 
   H  21    1.4158     2.2901     4.9536     4.3801     3.9734     3.3573 
   H  22    1.4158     0.6200     6.5180     5.4145     4.6953     5.0801 
   H  23    0.6200     1.4158     6.2990     5.4776     4.9015     4.7238 
   H  24    6.0743     6.1282     0.6200     1.3414     2.1356     2.0354 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    5.0613     0.0000 
   H  21    4.0061     3.2400     0.0000 
   H  22    5.8701     1.6199     2.8059     0.0000 
   H  23    5.4473     2.8059     1.6199     1.6200     0.0000 
   H  24    1.6621     5.5588     5.3636     6.7062     6.6263     0.0000 




ATOMIC CHARGES
   O   1   -0.2695308672
   O   2   -0.2695308672
   O   3   -0.3009806808
   N   4   -0.2337155331
   C   5    0.0293498195
   C   6    0.0494064872
   C   7    0.0494064872
   C   8    0.2538333428
   C   9    0.2538333428
   C  10    0.0190817848
   C  11   -0.0488825820
   C  12   -0.0488825820
   C  13   -0.0610039870
   C  14   -0.0610039870
   C  15    0.1218061252
   H  16    0.0473551447
   H  17    0.0473551447
   H  18    0.0354190012
   H  19    0.0354190012
   H  20    0.0625236127
   H  21    0.0625236127
   H  22    0.0617782638
   H  23    0.0617782638
   H  24    0.1026616517


BOND ANGLES
   5    4    8   C3  Nam   C2    125.951
   5    4    9   C3  Nam   C2    125.951
   8    4    9   C2  Nam   C2    108.098
   4    5   10  Nam   C3   C3    120.001
   4    5   16  Nam   C3   HC    159.996
   4    5   17  Nam   C3   HC     79.997
  10    5   16   C3   C3   HC     80.004
  10    5   17   C3   C3   HC    160.002
  16    5   17   HC   C3   HC     79.999
   7    6    8  Car  Car   C2    107.848
   7    6   11  Car  Car  Car    120.001
   8    6   11   C2  Car  Car    132.151
   6    7    9  Car  Car   C2    107.848
   6    7   12  Car  Car  Car    120.001
   9    7   12   C2  Car  Car    132.151
   2    8    4   O2   C2  Nam    125.953
   2    8    6   O2   C2  Car    125.944
   4    8    6  Nam   C2  Car    108.103
   1    9    4   O2   C2  Nam    125.953
   1    9    7   O2   C2  Car    125.944
   4    9    7  Nam   C2  Car    108.103
   5   10   15   C3   C3   C2    120.001
   5   10   18   C3   C3   HC     80.004
   5   10   19   C3   C3   HC    159.993
  15   10   18   C2   C3   HC    159.996
  15   10   19   C2   C3   HC     80.006
  18   10   19   HC   C3   HC     79.990
   6   11   14  Car  Car  Car    119.999
   6   11   20  Car  Car   HC    120.001
  14   11   20  Car  Car   HC    120.001
   7   12   13  Car  Car  Car    119.999
   7   12   21  Car  Car   HC    120.001
  13   12   21  Car  Car   HC    120.001
  12   13   14  Car  Car  Car    120.001
  12   13   23  Car  Car   HC    119.998
  14   13   23  Car  Car   HC    120.002
  11   14   13  Car  Car  Car    120.001
  11   14   22  Car  Car   HC    119.998
  13   14   22  Car  Car   HC    120.002
   3   15   10   O2   C2   C3    120.001
   3   15   24   O2   C2   HC    119.998
  10   15   24   C3   C2   HC    120.002


TORSION ANGLES
   8    4    5   10    179.974
   8    4    5   16      0.026
   8    4    5   17      0.026
   9    4    5   10      0.026
   9    4    5   16    179.974
   9    4    5   17    179.974
   5    4    8    2      0.026
   5    4    8    6    179.974
   9    4    8    2    179.974
   9    4    8    6      0.026
   5    4    9    1      0.026
   5    4    9    7    179.974
   8    4    9    1    179.974
   8    4    9    7      0.026
   4    5   10   15    179.974
   4    5   10   18      0.026
   4    5   10   19      0.026
  16    5   10   15      0.026
  16    5   10   18    179.974
  16    5   10   19    179.974
  17    5   10   15      0.026
  17    5   10   18    179.974
  17    5   10   19    179.974
   8    6    7    9      0.026
   8    6    7   12    179.974
  11    6    7    9    179.974
  11    6    7   12      0.026
   7    6    8    2    179.974
   7    6    8    4      0.026
  11    6    8    2      0.026
  11    6    8    4    179.974
   7    6   11   14      0.026
   7    6   11   20    179.974
   8    6   11   14    179.974
   8    6   11   20      0.026
   6    7    9    1    179.974
   6    7    9    4      0.026
  12    7    9    1      0.026
  12    7    9    4    179.974
   6    7   12   13      0.026
   6    7   12   21    179.974
   9    7   12   13    179.974
   9    7   12   21      0.026
   5   10   15    3    179.974
   5   10   15   24      0.026
  18   10   15    3      0.026
  18   10   15   24    179.974
  19   10   15    3      0.026
  19   10   15   24    179.974
   6   11   14   13      0.026
   6   11   14   22    179.974
  20   11   14   13    179.974
  20   11   14   22      0.026
   7   12   13   14      0.026
   7   12   13   23    179.974
  21   12   13   14    179.974
  21   12   13   23      0.026
  12   13   14   11      0.026
  12   13   14   22    179.974
  23   13   14   11    179.974
  23   13   14   22      0.026