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4-(4-Oxocyclohexyl)benzonitrile |
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ID: API-32156 CAS:73204-07-6 Supplier:APIchem SMILES:O=C1CCC(CC1)c1ccc(cc1)C#N ChemMol.com FORMULA: C13H13NO
MASS: 199.2484
EXACT MASS: 199.0997140
INTERATOMIC DISTANCES
O 1 N 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
O 1 0.0000
N 2 8.0000 0.0000
C 3 3.0000 5.0000 0.0000
C 4 2.6457 5.5678 1.0000 0.0000
C 5 2.6457 5.5678 1.0000 1.7320 0.0000
C 6 1.7320 6.5574 1.7320 1.0000 2.0000 0.0000
C 7 1.7320 6.5574 1.7320 2.0000 1.0000 1.7320
C 8 4.0000 4.0000 1.0000 1.7320 1.7320 2.6457
C 9 1.0000 7.0000 2.0000 1.7320 1.7320 1.0000
C 10 4.5826 3.6055 1.7320 2.0000 2.6457 3.0000
C 11 4.5826 3.6055 1.7320 2.6457 2.0000 3.4641
C 12 5.5678 2.6457 2.6457 3.0000 3.4641 4.0000
C 13 5.5678 2.6457 2.6457 3.4641 3.0000 4.3589
C 14 6.0000 2.0000 3.0000 3.6055 3.6055 4.5826
C 15 7.0000 1.0000 4.0000 4.5826 4.5826 5.5678
H 16 3.3533 4.7206 0.6201 0.8743 1.6200 1.8397
H 17 3.2657 5.0342 1.0813 0.6200 2.0295 1.5967
H 18 2.8113 5.7988 1.5968 0.6200 2.3451 1.0812
H 19 2.8113 5.7988 1.5968 2.3451 0.6200 2.5068
H 20 3.2657 5.0342 1.0812 2.0294 0.6200 2.5067
H 21 2.1829 6.5606 2.0295 1.0812 2.5068 0.6200
H 22 1.4156 7.1642 2.3451 1.5967 2.5068 0.6200
H 23 1.4155 7.1642 2.3451 2.5067 1.5967 2.0294
H 24 2.1829 6.5606 2.0295 2.5068 1.0812 2.3451
H 25 4.4187 4.0601 1.8397 1.7733 2.8292 2.7431
H 26 4.4186 4.0601 1.8396 2.8291 1.7732 3.5191
H 27 5.9770 2.6009 3.1408 3.3533 4.0130 4.3433
H 28 5.9770 2.6008 3.1407 4.0130 3.3533 4.8707
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 2.6457 0.0000
C 9 1.0000 3.0000 0.0000
C 10 3.4641 1.0000 3.6055 0.0000
C 11 3.0000 1.0000 3.6055 1.7320 0.0000
C 12 4.3589 1.7320 4.5826 1.0000 2.0000 0.0000
C 13 4.0000 1.7320 4.5826 2.0000 1.0000 1.7320
C 14 4.5826 2.0000 5.0000 1.7320 1.7320 1.0000
C 15 5.5678 3.0000 6.0000 2.6457 2.6457 1.7320
H 16 2.2901 0.8743 2.3716 1.2346 1.8397 2.2146
H 17 2.5068 1.4156 2.3451 1.4332 2.4059 2.4267
H 18 2.5068 2.1829 2.0295 2.1944 3.1512 3.1671
H 19 1.0812 2.1829 2.0295 3.1512 2.1944 3.8917
H 20 1.5967 1.4155 2.3451 2.4059 1.4332 3.1021
H 21 2.3451 2.8113 1.5968 2.9561 3.7220 3.9399
H 22 2.0295 3.2657 1.0813 3.5889 4.0761 4.5875
H 23 0.6200 3.2657 1.0812 4.0760 3.5889 4.9779
H 24 0.6200 2.8113 1.5968 3.7220 2.9561 4.5429
H 25 3.5192 1.4158 3.4849 0.6201 2.2901 1.4158
H 26 2.7431 1.4157 3.4849 2.2900 0.6200 2.6199
H 27 4.8708 2.2901 5.0104 1.4158 2.6200 0.6201
H 28 4.3433 2.2900 5.0104 2.6199 1.4158 2.2900
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 1.7320 1.0000 0.0000
H 16 2.6009 2.7431 3.7289 0.0000
H 17 3.1022 3.1102 4.0630 0.5869 0.0000
H 18 3.8917 3.8982 4.8385 1.3134 0.7971 0.0000
H 19 3.1671 3.8982 4.8385 2.2129 2.6463 2.9532
H 20 2.4267 3.1102 4.0630 1.6309 2.1561 2.6462
H 21 4.5429 4.6339 5.5908 1.9444 1.5278 0.7846
H 22 4.9779 5.1957 6.1774 2.4530 2.1652 1.5278
H 23 4.5875 5.1957 6.1774 2.8867 3.0556 2.9498
H 24 3.9399 4.6339 5.5908 2.6367 2.9499 3.0556
H 25 2.6200 2.2901 3.1408 1.2346 1.1541 1.7992
H 26 1.4158 2.2900 3.1407 2.1302 2.7169 3.3946
H 27 2.2901 1.4158 1.8397 2.6457 2.7467 3.4185
H 28 0.6200 1.4157 1.8396 3.1644 3.6870 4.4690
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 0.7971 0.0000
H 21 3.0556 2.9498 0.0000
H 22 2.9499 3.0556 0.7971 0.0000
H 23 1.5278 2.1652 2.6462 2.1561 0.0000
H 24 0.7846 1.5278 2.9532 2.6463 0.7971 0.0000
H 25 3.3947 2.7169 2.5833 3.2887 4.1067 3.8679
H 26 1.7992 1.1541 3.8678 4.1067 3.2887 2.5834
H 27 4.4691 3.6870 4.2029 4.9034 5.4857 5.0943
H 28 3.4185 2.7467 5.0942 5.4857 4.9034 4.2029
H 25 H 26 H 27 H 28
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H 25 0.0000
H 26 2.8059 0.0000
H 27 1.6200 3.2400 0.0000
H 28 3.2400 1.6200 2.8059 0.0000
ATOMIC CHARGES
O 1 -0.2974101019
N 2 -0.1908691522
C 3 -0.0150814246
C 4 -0.0395185926
C 5 -0.0395185926
C 6 0.0063684958
C 7 0.0063684958
C 8 -0.0441769340
C 9 0.1334089518
C 10 -0.0570917005
C 11 -0.0570917005
C 12 -0.0440862696
C 13 -0.0440862696
C 14 0.0517917894
C 15 0.0991535666
H 16 0.0348998645
H 17 0.0275062493
H 18 0.0275062493
H 19 0.0275062493
H 20 0.0275062493
H 21 0.0341705318
H 22 0.0341705318
H 23 0.0341705318
H 24 0.0341705318
H 25 0.0620745671
H 26 0.0620745671
H 27 0.0630416578
H 28 0.0630416578
BOND ANGLES
5 3 4 C3 C3 C3 119.999
3 4 6 C3 C3 C3 120.001
3 4 17 C3 C3 HC 80.004
3 4 18 C3 C3 HC 160.002
8 3 4 Car C3 C3 120.001
3 4 6 C3 C3 C3 120.001
3 4 17 C3 C3 HC 80.004
3 4 18 C3 C3 HC 160.002
16 3 4 HC C3 C3 59.998
3 4 6 C3 C3 C3 120.001
3 4 17 C3 C3 HC 80.004
3 4 18 C3 C3 HC 160.002
4 3 5 C3 C3 C3 119.999
3 5 7 C3 C3 C3 120.001
3 5 19 C3 C3 HC 160.002
3 5 20 C3 C3 HC 79.995
8 3 5 Car C3 C3 120.001
3 5 7 C3 C3 C3 120.001
3 5 19 C3 C3 HC 160.002
3 5 20 C3 C3 HC 79.995
16 3 5 HC C3 C3 179.974
3 5 7 C3 C3 C3 120.001
3 5 19 C3 C3 HC 160.002
3 5 20 C3 C3 HC 79.995
4 3 8 C3 C3 Car 120.001
3 8 10 C3 Car Car 120.001
3 8 11 C3 Car Car 120.001
5 3 8 C3 C3 Car 120.001
3 8 10 C3 Car Car 120.001
3 8 11 C3 Car Car 120.001
16 3 8 HC C3 Car 60.003
3 8 10 C3 Car Car 120.001
3 8 11 C3 Car Car 120.001
4 3 16 C3 C3 HC 59.998
5 3 16 C3 C3 HC 179.974
8 3 16 Car C3 HC 60.003
17 4 6 HC C3 C3 159.996
4 6 9 C3 C3 C2 120.001
4 6 21 C3 C3 HC 79.997
4 6 22 C3 C3 HC 159.996
18 4 6 HC C3 C3 79.997
4 6 9 C3 C3 C2 120.001
4 6 21 C3 C3 HC 79.997
4 6 22 C3 C3 HC 159.996
6 4 17 C3 C3 HC 159.996
18 4 17 HC C3 HC 79.999
6 4 18 C3 C3 HC 79.997
17 4 18 HC C3 HC 79.999
19 5 7 HC C3 C3 79.997
5 7 9 C3 C3 C2 120.001
5 7 23 C3 C3 HC 160.004
5 7 24 C3 C3 HC 79.997
20 5 7 HC C3 C3 160.004
5 7 9 C3 C3 C2 120.001
5 7 23 C3 C3 HC 160.004
5 7 24 C3 C3 HC 79.997
7 5 19 C3 C3 HC 79.997
20 5 19 HC C3 HC 80.007
7 5 20 C3 C3 HC 160.004
19 5 20 HC C3 HC 80.007
21 6 9 HC C3 C2 160.002
22 6 9 HC C3 C2 80.004
9 6 21 C2 C3 HC 160.002
22 6 21 HC C3 HC 79.999
9 6 22 C2 C3 HC 80.004
21 6 22 HC C3 HC 79.999
23 7 9 HC C3 C2 79.995
24 7 9 HC C3 C2 160.002
9 7 23 C2 C3 HC 79.995
24 7 23 HC C3 HC 80.007
9 7 24 C2 C3 HC 160.002
23 7 24 HC C3 HC 80.007
11 8 10 Car Car Car 119.999
8 10 12 Car Car Car 120.001
8 10 25 Car Car HC 120.002
10 8 11 Car Car Car 119.999
8 11 13 Car Car Car 120.001
8 11 26 Car Car HC 119.998
25 10 12 HC Car Car 119.997
10 12 14 Car Car Car 120.001
10 12 27 Car Car HC 119.997
12 10 25 Car Car HC 119.997
26 11 13 HC Car Car 120.002
11 13 14 Car Car Car 120.001
11 13 28 Car Car HC 120.002
13 11 26 Car Car HC 120.002
27 12 14 HC Car Car 120.002
12 14 15 Car Car C1 120.001
14 12 27 Car Car HC 120.002
28 13 14 HC Car Car 119.998
13 14 15 Car Car C1 120.001
14 13 28 Car Car HC 119.998
TORSION ANGLES
5 3 4 6 0.026
5 3 4 17 179.974
5 3 4 18 179.974
8 3 4 6 179.974
8 3 4 17 0.026
8 3 4 18 0.026
16 3 4 6 179.974
16 3 4 17 0.026
16 3 4 18 0.026
4 3 5 7 0.026
4 3 5 19 179.974
4 3 5 20 179.974
8 3 5 7 179.974
8 3 5 19 0.026
8 3 5 20 0.026
16 3 5 7 0.026
16 3 5 19 179.974
16 3 5 20 179.974
4 3 8 10 0.026
4 3 8 11 179.974
5 3 8 10 179.974
5 3 8 11 0.026
16 3 8 10 0.026
16 3 8 11 179.974
3 4 6 9 0.026
3 4 6 21 179.974
3 4 6 22 179.974
17 4 6 9 179.974
17 4 6 21 0.026
17 4 6 22 0.026
18 4 6 9 179.974
18 4 6 21 0.026
18 4 6 22 0.026
3 5 7 9 0.026
3 5 7 23 179.974
3 5 7 24 179.974
19 5 7 9 179.974
19 5 7 23 0.026
19 5 7 24 0.026
20 5 7 9 179.974
20 5 7 23 0.026
20 5 7 24 0.026
4 6 9 1 179.974
4 6 9 7 0.026
21 6 9 1 0.026
21 6 9 7 179.974
22 6 9 1 0.026
22 6 9 7 179.974
5 7 9 1 179.974
5 7 9 6 0.026
23 7 9 1 0.026
23 7 9 6 179.974
24 7 9 1 0.026
24 7 9 6 179.974
3 8 10 12 179.974
3 8 10 25 0.026
11 8 10 12 0.026
11 8 10 25 179.974
3 8 11 13 179.974
3 8 11 26 0.026
10 8 11 13 0.026
10 8 11 26 179.974
8 10 12 14 0.026
8 10 12 27 179.974
25 10 12 14 179.974
25 10 12 27 0.026
8 11 13 14 0.026
8 11 13 28 179.974
26 11 13 14 179.974
26 11 13 28 0.026
10 12 14 13 0.026
10 12 14 15 179.974
27 12 14 13 179.974
27 12 14 15 0.026
11 13 14 12 0.026
11 13 14 15 179.974
28 13 14 12 179.974
28 13 14 15 0.026
12 14 15 2 180.000
13 14 15 2 180.000
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