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Carpropamid |
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ID: API-28926 CAS:104030-54-8 Supplier:APIchem SMILES:ClC1(Cl)C(C1C)(CC)C(=O)NC(c1ccc(Cl)cc1)C ChemMol.com FORMULA: C15H18Cl3NO
MASS: 334.6685
EXACT MASS: 333.0453972
INTERATOMIC DISTANCES
Cl 1 Cl 2 Cl 3 O 4 N 5 C 6
------------------------------------------------------------------
Cl 1 0.0000
Cl 2 1.7320 0.0000
Cl 3 6.5724 7.5143 0.0000
O 4 3.6327 2.9094 6.0000 0.0000
N 5 2.9094 3.1197 4.5826 1.7320 0.0000
C 6 1.9318 1.4142 6.2450 1.7321 1.7321 0.0000
C 7 1.4142 1.9318 5.5982 2.3942 1.5060 1.0000
C 8 1.0000 1.0000 6.5928 2.7321 2.3942 1.0000
C 9 2.3942 1.0000 7.2111 2.0000 2.6458 1.0000
C 10 2.7321 2.3942 5.5678 1.0000 1.0000 1.0001
C 11 1.9318 2.9093 4.6981 2.9093 1.4143 1.9318
C 12 3.3859 1.9319 7.5498 1.7320 3.0000 1.7321
C 13 3.8982 4.0576 4.0000 2.0000 1.0000 2.6458
C 14 4.3814 4.8440 3.0000 3.0000 1.7320 3.4641
C 15 4.5747 4.3814 4.5826 1.7320 1.7320 3.0000
C 16 4.0576 4.8716 2.6457 3.6055 2.0000 3.6056
C 17 5.3785 5.7616 2.6457 3.6055 2.6457 4.3589
C 18 4.8440 5.8080 1.7320 4.5826 3.0000 4.5826
C 19 5.9940 6.5724 1.7320 4.5826 3.4641 5.1962
C 20 5.7616 6.5928 1.0000 5.0000 3.6055 5.2915
H 21 0.9304 2.0289 5.7228 3.0114 2.0212 1.5038
H 22 1.8747 0.4040 7.2796 2.5069 2.8114 1.0812
H 23 2.6595 0.9800 7.8279 2.5068 3.2657 1.5967
H 24 2.4104 3.0771 4.4372 2.4659 0.8310 1.8699
H 25 2.4104 3.5217 4.1630 3.3410 1.6848 2.5358
H 26 1.5564 2.8685 5.0224 3.4083 2.0195 2.1763
H 27 3.5075 1.8699 8.1225 2.3520 3.5505 2.1114
H 28 4.0028 2.5358 7.8169 1.8397 3.3533 2.2901
H 29 3.3757 2.1764 6.9853 1.1121 2.4825 1.5201
H 30 2.5563 3.1085 4.4187 2.2901 0.6201 1.8397
H 31 3.7041 3.6234 4.6200 1.3800 0.8743 2.2146
H 32 4.1798 3.8295 5.0675 1.1121 1.5200 2.4825
H 33 5.0484 4.6791 5.0104 1.8396 2.2900 3.3533
H 34 5.0154 4.9493 4.1339 2.3520 2.1114 3.5505
H 35 3.4720 4.3957 3.1408 3.4849 1.7733 3.2069
H 36 5.6786 5.8868 3.1407 3.4849 2.8291 4.4726
H 37 4.8368 5.9601 1.8397 5.0104 3.3533 4.8212
H 38 6.6020 7.1312 1.8396 5.0104 4.0130 5.7415
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 1.0000 0.0000
C 9 1.9318 1.4142 0.0000
C 10 1.4143 1.9319 1.7321 0.0000
C 11 1.0000 1.9318 2.9093 1.9319 0.0000
C 12 2.7321 2.3942 1.0001 2.0000 3.6327 0.0000
C 13 2.5036 3.3859 3.4641 1.7320 2.2361 3.6055
C 14 3.0881 4.0576 4.3589 2.6457 2.5036 4.5826
C 15 3.1623 3.8982 3.6056 2.0000 3.1196 3.4641
C 16 2.9672 3.9664 4.5826 3.0000 2.1298 5.0000
C 17 4.0665 5.0196 5.1962 3.4641 3.5026 5.2915
C 18 3.8823 4.8716 5.5678 4.0000 2.9672 6.0000
C 19 4.7754 5.7616 6.0828 4.3589 4.0665 6.2450
C 20 4.6981 5.6978 6.2450 4.5826 3.8476 6.5574
H 21 0.6200 1.0313 2.3053 2.0343 1.0312 3.2007
H 22 1.7618 0.9736 0.6200 2.0296 2.7605 1.5969
H 23 2.4655 1.7679 0.6200 2.3451 3.4606 1.0813
H 24 1.1766 2.1763 2.8685 1.5565 0.6200 3.4477
H 25 1.6200 2.5358 3.5217 2.4105 0.6200 4.2136
H 26 1.1766 1.8699 3.0771 2.4105 0.6200 3.9083
H 27 3.0890 2.5633 1.1766 2.5558 4.0433 0.6200
H 28 3.2837 3.0084 1.6200 2.3716 4.1394 0.6200
H 29 2.4809 2.3797 1.1767 1.4956 3.2883 0.6200
H 30 1.2564 2.2456 2.8292 1.4158 0.8310 3.3533
H 31 2.2905 3.0608 2.9436 1.2346 2.2844 3.0074
H 32 2.7898 3.4262 3.0148 1.4955 2.9307 2.8441
H 33 3.6494 4.3028 3.8242 2.3715 3.6973 3.5191
H 34 3.6036 4.4071 4.2047 2.5557 3.4124 4.0840
H 35 2.4675 3.4558 4.2029 2.7431 1.5622 4.7206
H 36 4.3144 5.2225 5.2330 3.5191 3.8686 5.2100
H 37 4.0302 4.9903 5.8193 4.3433 3.0585 6.3328
H 38 5.3636 6.3431 6.6018 4.8707 4.6776 6.7055
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 1.0000 0.0000
C 15 1.0000 1.7320 0.0000
C 16 1.7320 1.0000 2.6457 0.0000
C 17 1.7320 1.0000 2.0000 1.7320 0.0000
C 18 2.6457 1.7320 3.4641 1.0000 2.0000 0.0000
C 19 2.6457 1.7320 3.0000 2.0000 1.0000 1.7320
C 20 3.0000 2.0000 3.6055 1.7320 1.7320 1.0000
H 21 2.9937 3.4510 3.7272 3.1590 4.4481 3.9908
H 22 3.7220 4.5429 4.0024 4.6339 5.4395 5.5908
H 23 4.0761 4.9779 4.1712 5.1957 5.8077 6.1774
H 24 1.6177 1.9710 2.5050 1.7963 2.9683 2.7376
H 25 2.2844 2.2905 3.2512 1.7013 3.2598 2.4336
H 26 2.8552 3.0693 3.7361 2.5719 4.0613 3.2989
H 27 4.2047 5.1724 4.0840 5.5456 5.9014 6.5442
H 28 3.8242 4.8212 3.5191 5.3371 5.4428 6.3328
H 29 3.0148 4.0019 2.8441 4.4739 4.6842 5.4719
H 30 1.4158 1.8397 2.2901 1.7733 2.8292 2.7431
H 31 0.6200 1.6200 0.8743 2.2901 2.2901 3.2380
H 32 1.1766 2.1114 0.6200 2.9083 2.5558 3.8121
H 33 1.6199 2.2900 0.6200 3.2379 2.3716 4.0130
H 34 1.1766 1.5200 0.6200 2.5121 1.4956 3.1995
H 35 1.8397 1.4158 2.8292 0.6201 2.2901 1.4158
H 36 1.8396 1.4157 1.7732 2.2900 0.6200 2.6199
H 37 3.1408 2.2901 4.0130 1.4158 2.6200 0.6201
H 38 3.1407 2.2900 3.3533 2.6199 1.4158 2.2900
C 19 C 20 H 21 H 22 H 23 H 24
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C 19 0.0000
C 20 1.0000 0.0000
H 21 5.0728 4.8789 0.0000
H 22 6.2748 6.3409 1.9800 0.0000
H 23 6.7003 6.8637 2.7557 0.7971 0.0000
H 24 3.6165 3.5243 1.4800 2.8534 3.4645 0.0000
H 25 3.6952 3.3619 1.5776 3.3801 4.0788 0.8768
H 26 4.5566 4.2375 0.8398 2.8049 3.5661 1.2400
H 27 6.8484 7.1345 3.4819 1.6344 0.8924 3.9272
H 28 6.4222 6.8179 3.7822 2.2129 1.6309 3.8935
H 29 5.6451 5.9890 3.0223 1.7881 1.5201 3.0198
H 30 3.5192 3.4849 1.6288 2.8610 3.4355 0.2165
H 31 3.2380 3.6200 2.8530 3.2637 3.5435 1.6838
H 32 3.5505 4.0750 3.3876 3.4417 3.5681 2.3486
H 33 3.3533 4.0601 4.2371 4.2855 4.3462 3.0899
H 34 2.4825 3.1879 4.1324 4.5784 4.7787 2.7933
H 35 2.6200 2.2901 2.5923 4.1891 4.8032 1.3404
H 36 1.4158 2.2900 4.7546 5.5403 5.8292 3.2929
H 37 2.2901 1.4158 4.0440 5.7792 6.4155 2.9514
H 38 0.6200 1.4157 5.6781 6.8224 7.2158 4.2139
H 25 H 26 H 27 H 28 H 29 H 30
------------------------------------------------------------------
H 25 0.0000
H 26 0.8768 0.0000
H 27 4.6446 4.2476 0.0000
H 28 4.6986 4.4585 0.8768 0.0000
H 29 3.8348 3.6436 1.2399 0.8768 0.0000
H 30 1.0698 1.4502 3.8536 3.7759 2.8996 0.0000
H 31 2.4911 2.8932 3.6136 3.2069 2.4082 1.4674
H 32 3.1769 3.5257 3.4641 2.9109 2.2241 2.1342
H 33 3.8591 4.3084 4.1308 3.4641 2.9109 2.8736
H 34 3.4376 4.0317 4.7040 4.1309 3.4641 2.5890
H 35 1.0877 1.9629 5.2318 5.1140 4.2386 1.3800
H 36 3.7025 4.4562 5.8285 5.2915 4.5919 3.1269
H 37 2.4675 3.2813 6.8507 6.7065 5.8349 3.0000
H 38 4.3144 5.1742 7.3165 6.8428 6.0964 4.1077
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 0.6949 0.0000
H 33 1.4157 0.8768 0.0000
H 34 1.3470 1.2399 0.8768 0.0000
H 35 2.2901 2.9659 3.4457 2.8250 0.0000
H 36 2.2900 2.3825 2.0000 1.1752 2.8059 0.0000
H 37 3.7058 4.3170 4.5801 3.7870 1.6200 3.2400
H 38 3.7058 3.9390 3.6200 2.7824 3.2400 1.6200
H 37 H 38
----------------------
H 37 0.0000
H 38 2.8059 0.0000
ATOMIC CHARGES
Cl 1 -0.0994862722
Cl 2 -0.0994862722
Cl 3 -0.0835412660
O 4 -0.2750786501
N 5 -0.3082065772
C 6 0.0847612655
C 7 0.0066995289
C 8 0.1361018589
C 9 -0.0387839254
C 10 0.2228624936
C 11 -0.0586251044
C 12 -0.0642283005
C 13 0.0455479598
C 14 -0.0273991017
C 15 -0.0424550696
C 16 -0.0554380861
C 17 -0.0554380861
C 18 -0.0430726422
C 19 -0.0430726422
C 20 0.0409943422
H 21 0.0337931416
H 22 0.0273543864
H 23 0.0273543864
H 24 0.0233602553
H 25 0.0233602553
H 26 0.0233602553
H 27 0.0230068700
H 28 0.0230068700
H 29 0.0230068700
H 30 0.1492888992
H 31 0.0545381949
H 32 0.0250735146
H 33 0.0250735146
H 34 0.0250735146
H 35 0.0621310866
H 36 0.0621310866
H 37 0.0632157230
H 38 0.0632157230
BOND ANGLES
13 5 10 C3 Nam C2 120.001
30 5 10 HC Nam C2 119.997
10 5 13 C2 Nam C3 120.001
5 13 14 Nam C3 Car 120.001
5 13 15 Nam C3 C3 119.999
5 13 31 Nam C3 HC 59.999
30 5 13 HC Nam C3 120.002
5 13 14 Nam C3 Car 120.001
5 13 15 Nam C3 C3 119.999
5 13 31 Nam C3 HC 59.999
10 5 30 C2 Nam HC 119.997
13 5 30 C3 Nam HC 120.002
8 6 7 C3 C3 C3 59.999
6 7 8 C3 C3 C3 60.001
6 7 11 C3 C3 C3 149.999
6 7 21 C3 C3 HC 135.003
9 6 7 C3 C3 C3 149.999
6 7 8 C3 C3 C3 60.001
6 7 11 C3 C3 C3 149.999
6 7 21 C3 C3 HC 135.003
10 6 7 C2 C3 C3 90.003
6 7 8 C3 C3 C3 60.001
6 7 11 C3 C3 C3 149.999
6 7 21 C3 C3 HC 135.003
7 6 8 C3 C3 C3 59.999
9 6 8 C3 C3 C3 90.000
10 6 8 C2 C3 C3 150.002
7 6 9 C3 C3 C3 149.999
6 9 12 C3 C3 C3 119.998
6 9 22 C3 C3 HC 79.997
6 9 23 C3 C3 HC 160.004
8 6 9 C3 C3 C3 90.000
6 9 12 C3 C3 C3 119.998
6 9 22 C3 C3 HC 79.997
6 9 23 C3 C3 HC 160.004
10 6 9 C2 C3 C3 119.998
6 9 12 C3 C3 C3 119.998
6 9 22 C3 C3 HC 79.997
6 9 23 C3 C3 HC 160.004
7 6 10 C3 C3 C2 90.003
8 6 10 C3 C3 C2 150.002
9 6 10 C3 C3 C2 119.998
11 7 8 C3 C3 C3 149.999
21 7 8 HC C3 C3 75.002
8 7 11 C3 C3 C3 149.999
7 11 24 C3 C3 HC 90.000
7 11 25 C3 C3 HC 179.974
7 11 26 C3 C3 HC 90.000
21 7 11 HC C3 C3 74.998
7 11 24 C3 C3 HC 90.000
7 11 25 C3 C3 HC 179.974
7 11 26 C3 C3 HC 90.000
8 7 21 C3 C3 HC 75.002
11 7 21 C3 C3 HC 74.998
22 9 12 HC C3 C3 160.005
9 12 27 C3 C3 HC 89.996
9 12 28 C3 C3 HC 179.974
9 12 29 C3 C3 HC 90.004
23 9 12 HC C3 C3 79.998
9 12 27 C3 C3 HC 89.996
9 12 28 C3 C3 HC 179.974
9 12 29 C3 C3 HC 90.004
12 9 22 C3 C3 HC 160.005
23 9 22 HC C3 HC 80.007
12 9 23 C3 C3 HC 79.998
22 9 23 HC C3 HC 80.007
25 11 24 HC C3 HC 90.000
26 11 24 HC C3 HC 179.974
24 11 25 HC C3 HC 90.000
26 11 25 HC C3 HC 90.000
24 11 26 HC C3 HC 179.974
25 11 26 HC C3 HC 90.000
28 12 27 HC C3 HC 90.000
29 12 27 HC C3 HC 179.974
27 12 28 HC C3 HC 90.000
29 12 28 HC C3 HC 90.000
27 12 29 HC C3 HC 179.974
28 12 29 HC C3 HC 90.000
15 13 14 C3 C3 Car 120.001
13 14 16 C3 Car Car 120.001
13 14 17 C3 Car Car 120.001
31 13 14 HC C3 Car 179.974
13 14 16 C3 Car Car 120.001
13 14 17 C3 Car Car 120.001
14 13 15 Car C3 C3 120.001
13 15 32 C3 C3 HC 89.999
13 15 33 C3 C3 HC 179.974
13 15 34 C3 C3 HC 90.001
31 13 15 HC C3 C3 59.999
13 15 32 C3 C3 HC 89.999
13 15 33 C3 C3 HC 179.974
13 15 34 C3 C3 HC 90.001
14 13 31 Car C3 HC 179.974
15 13 31 C3 C3 HC 59.999
17 14 16 Car Car Car 119.999
14 16 18 Car Car Car 120.001
14 16 35 Car Car HC 120.002
16 14 17 Car Car Car 119.999
14 17 19 Car Car Car 120.001
14 17 36 Car Car HC 119.998
33 15 32 HC C3 HC 90.000
34 15 32 HC C3 HC 179.974
32 15 33 HC C3 HC 90.000
34 15 33 HC C3 HC 90.000
32 15 34 HC C3 HC 179.974
33 15 34 HC C3 HC 90.000
35 16 18 HC Car Car 119.997
16 18 20 Car Car Car 120.001
16 18 37 Car Car HC 119.997
18 16 35 Car Car HC 119.997
36 17 19 HC Car Car 120.002
17 19 20 Car Car Car 120.001
17 19 38 Car Car HC 120.002
19 17 36 Car Car HC 120.002
37 18 20 HC Car Car 120.002
20 18 37 Car Car HC 120.002
38 19 20 HC Car Car 119.998
20 19 38 Car Car HC 119.998
TORSION ANGLES
13 5 10 4 0.026
13 5 10 6 179.974
30 5 10 4 179.974
30 5 10 6 0.026
10 5 13 14 179.974
10 5 13 15 0.026
10 5 13 31 0.026
30 5 13 14 0.026
30 5 13 15 179.974
30 5 13 31 179.974
8 6 7 8 0.026
8 6 7 11 179.974
8 6 7 21 0.026
9 6 7 8 0.026
9 6 7 11 179.974
9 6 7 21 0.026
10 6 7 8 179.974
10 6 7 11 0.026
10 6 7 21 179.974
7 6 8 1 0.026
7 6 8 2 179.974
7 6 8 7 0.026
9 6 8 1 179.974
9 6 8 2 0.026
9 6 8 7 179.974
10 6 8 1 0.026
10 6 8 2 179.974
10 6 8 7 0.026
7 6 9 12 179.974
7 6 9 22 0.026
7 6 9 23 0.026
8 6 9 12 179.974
8 6 9 22 0.026
8 6 9 23 0.026
10 6 9 12 0.026
10 6 9 22 179.974
10 6 9 23 179.974
7 6 10 4 179.974
7 6 10 5 0.026
8 6 10 4 179.974
8 6 10 5 0.026
9 6 10 4 0.026
9 6 10 5 179.974
6 7 8 1 179.974
6 7 8 2 0.026
6 7 8 6 0.026
11 7 8 1 0.026
11 7 8 2 179.974
11 7 8 6 179.974
21 7 8 1 0.026
21 7 8 2 179.974
21 7 8 6 179.974
6 7 11 24 0.026
6 7 11 25 180.000
6 7 11 26 179.974
8 7 11 24 179.974
8 7 11 25 180.000
8 7 11 26 0.026
21 7 11 24 179.974
21 7 11 25 180.000
21 7 11 26 0.026
6 9 12 27 179.974
6 9 12 28 179.974
6 9 12 29 0.026
22 9 12 27 0.026
22 9 12 28 0.026
22 9 12 29 179.974
23 9 12 27 0.026
23 9 12 28 0.026
23 9 12 29 179.974
5 13 14 16 0.026
5 13 14 17 179.974
15 13 14 16 179.974
15 13 14 17 0.026
31 13 14 16 180.000
31 13 14 17 180.000
5 13 15 32 0.026
5 13 15 33 0.026
5 13 15 34 179.974
14 13 15 32 179.974
14 13 15 33 179.974
14 13 15 34 0.026
31 13 15 32 0.026
31 13 15 33 0.026
31 13 15 34 179.974
13 14 16 18 179.974
13 14 16 35 0.026
17 14 16 18 0.026
17 14 16 35 179.974
13 14 17 19 179.974
13 14 17 36 0.026
16 14 17 19 0.026
16 14 17 36 179.974
14 16 18 20 0.026
14 16 18 37 179.974
35 16 18 20 179.974
35 16 18 37 0.026
14 17 19 20 0.026
14 17 19 38 179.974
36 17 19 20 179.974
36 17 19 38 0.026
16 18 20 3 179.974
16 18 20 19 0.026
37 18 20 3 0.026
37 18 20 19 179.974
17 19 20 3 179.974
17 19 20 18 0.026
38 19 20 3 0.026
38 19 20 18 179.974
CHIRAL ATOMS
C 6 is chiral: counterclockwise
C 7 is chiral: counterclockwise
C 13 is chiral: counterclockwise
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