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3-Phthalimidopropionaldehyde |
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ID: API-45740 CAS:2436-29-5 Supplier:APIchem 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
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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
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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
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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
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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
8 4 5 C2 Nam C3 125.951
4 5 10 Nam C3 C3 120.001
4 5 16 Nam C3 HC 159.996
4 5 17 Nam C3 HC 79.997
9 4 5 C2 Nam C3 125.951
4 5 10 Nam C3 C3 120.001
4 5 16 Nam C3 HC 159.996
4 5 17 Nam C3 HC 79.997
5 4 8 C3 Nam C2 125.951
9 4 8 C2 Nam C2 108.098
5 4 9 C3 Nam C2 125.951
8 4 9 C2 Nam C2 108.098
16 5 10 HC C3 C3 80.004
5 10 15 C3 C3 C2 120.001
5 10 18 C3 C3 HC 80.004
5 10 19 C3 C3 HC 159.993
17 5 10 HC C3 C3 160.002
5 10 15 C3 C3 C2 120.001
5 10 18 C3 C3 HC 80.004
5 10 19 C3 C3 HC 159.993
10 5 16 C3 C3 HC 80.004
17 5 16 HC C3 HC 79.999
10 5 17 C3 C3 HC 160.002
16 5 17 HC C3 HC 79.999
8 6 7 C2 Car Car 107.848
6 7 9 Car Car C2 107.848
6 7 12 Car Car Car 120.001
11 6 7 Car Car Car 120.001
6 7 9 Car Car C2 107.848
6 7 12 Car Car Car 120.001
7 6 8 Car Car C2 107.848
11 6 8 Car Car C2 132.151
7 6 11 Car Car Car 120.001
6 11 14 Car Car Car 119.999
6 11 20 Car Car HC 120.001
8 6 11 C2 Car Car 132.151
6 11 14 Car Car Car 119.999
6 11 20 Car Car HC 120.001
12 7 9 Car Car C2 132.151
9 7 12 C2 Car Car 132.151
7 12 13 Car Car Car 119.999
7 12 21 Car Car HC 120.001
18 10 15 HC C3 C2 159.996
10 15 24 C3 C2 HC 120.002
19 10 15 HC C3 C2 80.006
10 15 24 C3 C2 HC 120.002
15 10 18 C2 C3 HC 159.996
19 10 18 HC C3 HC 79.990
15 10 19 C2 C3 HC 80.006
18 10 19 HC C3 HC 79.990
20 11 14 HC Car Car 120.001
11 14 22 Car Car HC 119.998
14 11 20 Car Car HC 120.001
21 12 13 HC Car Car 120.001
12 13 14 Car Car Car 120.001
12 13 23 Car Car HC 119.998
13 12 21 Car Car HC 120.001
23 13 14 HC Car Car 120.002
13 14 22 Car Car HC 120.002
14 13 23 Car Car 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
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