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2-(4-Amino-2-chloro-5-methylphenyl)-2-(4-chlorophenyl)acetonitrile |
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ID: API-34129 CAS:61437-85-2 Supplier:APIchem SMILES:Clc1c([C@@H](c2ccc(Cl)cc2)C#N)cc(c(N)c1)C ChemMol.com FORMULA: C15H12Cl2N2
MASS: 291.1752
EXACT MASS: 290.0377538
INTERATOMIC DISTANCES
Cl 1 Cl 2 N 3 N 4 C 5 C 6
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Cl 1 0.0000
Cl 2 6.0000 0.0000
N 3 3.4641 6.9283 0.0000
N 4 2.0000 5.2915 5.2915 0.0000
C 5 2.0000 4.0001 4.0000 2.0000 0.0000
C 6 1.7320 4.5827 3.0000 2.6457 1.0000 0.0000
C 7 3.0000 3.0000 4.5826 2.6458 1.0001 1.7321
C 8 2.6458 4.3589 2.6458 3.6056 1.7321 1.0001
C 9 3.0000 5.1962 1.7321 4.3589 2.6458 1.7321
C 10 1.0000 5.5678 2.6457 2.6457 1.7320 1.0000
C 11 2.6457 6.0828 1.0000 4.3589 3.0000 2.0000
C 12 1.7320 6.2450 1.7320 3.6055 2.6457 1.7320
C 13 3.6056 2.6458 5.5678 2.6458 1.7321 2.6458
C 14 3.6055 2.6458 4.3589 3.6055 1.7321 2.0000
C 15 4.0000 5.2915 2.0000 5.2915 3.4641 2.6458
C 16 1.7320 4.5826 4.5826 1.0000 1.0000 1.7320
C 17 4.5826 1.7321 6.2450 3.6055 2.6458 3.4641
C 18 4.5826 1.7321 5.1962 4.3589 2.6458 3.0000
C 19 5.0000 1.0001 6.0828 4.3589 3.0000 3.6056
H 20 2.3715 3.7290 4.6200 1.7732 0.6200 1.6200
H 21 3.1408 3.7980 3.1408 3.8242 1.8397 1.4158
H 22 1.8397 6.8429 1.8396 3.8242 3.1407 2.2900
H 23 3.4849 3.1409 5.8193 2.2146 1.8397 2.8292
H 24 3.4849 3.1408 3.7980 3.8242 1.8397 1.7733
H 25 4.0477 5.9015 1.4956 5.5256 3.8121 2.9083
H 26 4.6200 5.4428 2.3716 5.8808 4.0130 3.2380
H 27 4.0478 4.6842 2.5558 5.1222 3.1995 2.5121
H 28 5.0104 1.8397 6.8428 3.8242 3.1408 4.0131
H 29 5.0105 1.8397 5.2331 4.9340 3.1409 3.3533
H 30 3.5191 7.4716 0.6200 5.4428 4.3433 3.3533
H 31 4.0130 6.9559 0.6201 5.7745 4.3433 3.3533
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 2.0000 0.0000
C 9 3.0000 1.0000 0.0000
C 10 2.6458 1.7321 2.0000 0.0000
C 11 3.6056 1.7321 1.0001 1.7320 0.0000
C 12 3.4641 2.0000 1.7321 1.0000 1.0000 0.0000
C 13 1.0000 3.0000 4.0000 3.4641 4.5826 4.3589
C 14 1.0000 1.7320 2.6457 3.0000 3.4641 3.6056
C 15 3.6055 1.7320 1.0000 3.0000 1.7321 2.6458
C 16 1.7321 2.6458 3.4641 2.0000 3.6055 3.0000
C 17 1.7320 3.6055 4.5826 4.3589 5.2915 5.1962
C 18 1.7320 2.6457 3.4641 4.0000 4.3589 4.5826
C 19 2.0000 3.4641 4.3589 4.5826 5.1962 5.2915
H 20 0.8744 2.2901 3.2380 2.2901 3.6200 3.2380
H 21 1.7732 0.6200 1.4158 2.2901 2.2901 2.6200
H 22 4.0130 2.6200 2.2901 1.4158 1.4157 0.6200
H 23 1.4158 3.3533 4.3433 3.5191 4.8212 4.4726
H 24 1.4158 1.2346 2.0699 2.7431 2.9436 3.2069
H 25 4.0750 2.1114 1.1766 3.0634 1.5201 2.5121
H 26 4.0601 2.2900 1.6199 3.6200 2.2901 3.2380
H 27 3.1879 1.5200 1.1766 3.0634 2.1115 2.9083
H 28 2.2901 4.2100 5.1927 4.8708 5.8809 5.7415
H 29 2.2901 2.8292 3.5192 4.3434 4.4727 4.8213
H 30 5.0104 3.1408 2.2901 2.8292 1.4158 1.8397
H 31 4.8212 2.8292 1.8397 3.1408 1.4158 2.2901
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 1.7320 0.0000
C 15 4.5826 3.0000 0.0000
C 16 2.0000 2.6458 4.3589 0.0000
C 17 1.0000 2.0000 5.0000 3.0000 0.0000
C 18 2.0000 1.0000 3.6055 3.4641 1.7320 0.0000
C 19 1.7320 1.7320 4.5826 3.6055 1.0000 1.0000
H 20 1.2347 1.8397 4.0131 0.8743 2.2146 2.6009
H 21 2.7431 1.2347 1.8397 2.8292 3.2069 2.0699
H 22 4.8708 4.2100 3.1408 3.3533 5.7415 5.1927
H 23 0.6201 2.2901 5.0104 1.7732 1.4158 2.6200
H 24 2.2901 0.6200 2.3800 2.8292 2.6200 1.4158
H 25 5.0675 3.5505 0.6200 4.6403 5.5456 4.2047
H 26 5.0104 3.3533 0.6200 4.9340 5.3371 3.8242
H 27 4.1339 2.4825 0.6200 4.1517 4.4739 3.0148
H 28 1.4158 2.6200 5.6200 3.3533 0.6200 2.2901
H 29 2.6200 1.4158 3.4849 4.0131 2.2901 0.6201
H 30 5.9770 4.8708 2.6200 4.8212 6.7056 5.7415
H 31 5.8193 4.4726 1.7732 5.0104 6.4222 5.2330
C 19 H 20 H 21 H 22 H 23 H 24
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C 19 0.0000
H 20 2.7431 0.0000
H 21 2.9435 2.2901 0.0000
H 22 5.8808 3.7058 3.2400 0.0000
H 23 2.2901 1.2347 3.1864 4.9340 0.0000
H 24 2.2901 2.1302 0.6582 3.8242 2.8059 0.0000
H 25 5.1724 4.3934 2.3470 2.9170 5.4575 2.9333
H 26 4.8212 4.5380 2.2901 3.7058 5.4752 2.7431
H 27 4.0019 3.6981 1.4245 3.4624 4.6037 1.8690
H 28 1.4158 2.6458 3.8242 6.2700 1.6200 3.2400
H 29 1.4158 3.1645 2.2146 5.4400 3.2401 1.6200
H 30 6.6018 4.9591 3.6739 1.7320 6.1810 4.3318
H 31 6.1648 4.9592 3.2380 2.4522 6.1235 3.8787
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 0.8768 0.0000
H 27 1.2399 0.8768 0.0000
H 28 6.1647 5.9543 5.0925 0.0000
H 29 4.1017 3.6056 2.8694 2.8059 0.0000
H 30 2.1060 2.9788 3.1721 7.2920 5.8081 0.0000
H 31 1.1752 2.0000 2.3825 7.0323 5.1962 1.0739
H 31
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H 31 0.0000
ATOMIC CHARGES
Cl 1 -0.0831491094
Cl 2 -0.0835412674
N 3 -0.3577215484
N 4 -0.1955842911
C 5 0.0973519551
C 6 -0.0075443703
C 7 -0.0261025685
C 8 -0.0509700787
C 9 -0.0294244064
C 10 0.0474480022
C 11 0.0288972027
C 12 -0.0221286288
C 13 -0.0556412295
C 14 -0.0556412295
C 15 -0.0379614134
C 16 0.0753384010
C 17 -0.0430832175
C 18 -0.0430832175
C 19 0.0409940311
H 20 0.0552783318
H 21 0.0624402300
H 22 0.0650624610
H 23 0.0621203667
H 24 0.0621203667
H 25 0.0278109160
H 26 0.0278109160
H 27 0.0278109160
H 28 0.0632155689
H 29 0.0632155689
H 30 0.1423306711
H 31 0.1423306711
BOND ANGLES
30 3 11 HC Npl Car 120.002
3 11 12 Npl Car Car 120.001
31 3 11 HC Npl Car 119.997
3 11 12 Npl Car Car 120.001
11 3 30 Car Npl HC 120.002
31 3 30 HC Npl HC 120.001
11 3 31 Car Npl HC 119.997
30 3 31 HC Npl HC 120.001
7 5 6 Car C3 Car 119.998
5 6 8 C3 Car Car 119.998
5 6 10 C3 Car Car 120.001
16 5 6 C1 C3 Car 120.001
5 6 8 C3 Car Car 119.998
5 6 10 C3 Car Car 120.001
20 5 6 HC C3 Car 179.974
5 6 8 C3 Car Car 119.998
5 6 10 C3 Car Car 120.001
6 5 7 Car C3 Car 119.998
5 7 13 C3 Car Car 119.998
5 7 14 C3 Car Car 120.001
16 5 7 C1 C3 Car 120.001
5 7 13 C3 Car Car 119.998
5 7 14 C3 Car Car 120.001
20 5 7 HC C3 Car 60.002
5 7 13 C3 Car Car 119.998
5 7 14 C3 Car Car 120.001
6 5 16 Car C3 C1 120.001
7 5 16 Car C3 C1 120.001
20 5 16 HC C3 C1 59.999
6 5 20 Car C3 HC 179.974
7 5 20 Car C3 HC 60.002
16 5 20 C1 C3 HC 59.999
10 6 8 Car Car Car 120.001
6 8 9 Car Car Car 119.998
6 8 21 Car Car HC 120.000
8 6 10 Car Car Car 120.001
6 10 12 Car Car Car 120.001
14 7 13 Car Car Car 120.001
7 13 17 Car Car Car 120.001
7 13 23 Car Car HC 119.997
13 7 14 Car Car Car 120.001
7 14 18 Car Car Car 119.999
7 14 24 Car Car HC 120.001
21 8 9 HC Car Car 120.002
8 9 11 Car Car Car 119.998
8 9 15 Car Car C3 120.001
9 8 21 Car Car HC 120.002
15 9 11 C3 Car Car 120.001
9 11 12 Car Car Car 120.001
11 9 15 Car Car C3 120.001
9 15 25 Car C3 HC 89.999
9 15 26 Car C3 HC 179.974
9 15 27 Car C3 HC 90.001
23 13 17 HC Car Car 120.002
13 17 19 Car Car Car 119.999
13 17 28 Car Car HC 120.001
17 13 23 Car Car HC 120.002
24 14 18 HC Car Car 120.001
14 18 19 Car Car Car 120.001
14 18 29 Car Car HC 120.002
18 14 24 Car Car HC 120.001
26 15 25 HC C3 HC 90.000
27 15 25 HC C3 HC 179.974
25 15 26 HC C3 HC 90.000
27 15 26 HC C3 HC 90.000
25 15 27 HC C3 HC 179.974
26 15 27 HC C3 HC 90.000
28 17 19 HC Car Car 120.001
19 17 28 Car Car HC 120.001
29 18 19 HC Car Car 119.997
19 18 29 Car Car HC 119.997
TORSION ANGLES
30 3 11 9 179.974
30 3 11 12 0.026
31 3 11 9 0.026
31 3 11 12 179.974
7 5 6 8 0.026
7 5 6 10 179.974
16 5 6 8 179.974
16 5 6 10 0.026
20 5 6 8 180.000
20 5 6 10 180.000
6 5 7 13 179.974
6 5 7 14 0.026
16 5 7 13 0.026
16 5 7 14 179.974
20 5 7 13 0.026
20 5 7 14 179.974
6 5 16 4 0.026
7 5 16 4 179.974
20 5 16 4 179.974
5 6 8 9 179.974
5 6 8 21 0.026
10 6 8 9 0.026
10 6 8 21 179.974
5 6 10 1 0.026
5 6 10 12 179.974
8 6 10 1 179.974
8 6 10 12 0.026
5 7 13 17 179.974
5 7 13 23 0.026
14 7 13 17 0.026
14 7 13 23 179.974
5 7 14 18 179.974
5 7 14 24 0.026
13 7 14 18 0.026
13 7 14 24 179.974
6 8 9 11 0.026
6 8 9 15 179.974
21 8 9 11 179.974
21 8 9 15 0.026
8 9 11 3 179.974
8 9 11 12 0.026
15 9 11 3 0.026
15 9 11 12 179.974
8 9 15 25 179.974
8 9 15 26 179.974
8 9 15 27 0.026
11 9 15 25 0.026
11 9 15 26 0.026
11 9 15 27 179.974
1 10 12 11 179.974
1 10 12 22 0.026
6 10 12 11 0.026
6 10 12 22 179.974
3 11 12 10 179.974
3 11 12 22 0.026
9 11 12 10 0.026
9 11 12 22 179.974
7 13 17 19 0.026
7 13 17 28 179.974
23 13 17 19 179.974
23 13 17 28 0.026
7 14 18 19 0.026
7 14 18 29 179.974
24 14 18 19 179.974
24 14 18 29 0.026
13 17 19 2 179.974
13 17 19 18 0.026
28 17 19 2 0.026
28 17 19 18 179.974
14 18 19 2 179.974
14 18 19 17 0.026
29 18 19 2 0.026
29 18 19 17 179.974
CHIRAL ATOMS
C 5 is chiral: clockwise
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