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N-(4-Methylphenyl)-3-oxobutanamide |
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ID: API-45689 CAS:2415-85-2 Supplier:APIchem SMILES:O=C(Nc1ccc(cc1)C)CC(=O)C ChemMol.com FORMULA: C11H13NO2
MASS: 191.2264
EXACT MASS: 191.0946287
INTERATOMIC DISTANCES
O 1 O 2 N 3 C 4 C 5 C 6
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O 1 0.0000
O 2 1.7320 0.0000
N 3 1.7321 3.0000 0.0000
C 4 2.0000 3.6056 1.0000 0.0000
C 5 3.4641 5.1962 3.0000 2.0000 0.0000
C 6 1.7321 1.7321 1.7320 2.6457 4.5826 0.0000
C 7 3.0000 4.5826 1.7320 1.0000 1.7320 3.4641
C 8 1.7321 3.4641 1.7320 1.0000 1.7320 3.0000
C 9 3.6056 5.2915 2.6457 1.7320 1.0000 4.3589
C 10 2.6458 4.3589 2.6457 1.7320 1.0000 4.0000
C 11 1.0001 2.0000 1.0000 1.7320 3.6055 1.0000
C 12 4.3589 6.0828 4.0000 3.0000 1.0000 5.5678
C 13 2.0000 1.0000 2.6458 3.4641 5.2915 1.0001
C 14 3.0000 1.7320 3.4641 4.3589 6.2450 1.7321
H 15 2.3451 2.0295 2.1829 3.1512 5.1245 0.6200
H 16 2.0295 2.3451 1.4155 2.4059 4.3997 0.6199
H 17 2.2901 3.3533 0.6200 1.4158 3.3533 1.8396
H 18 3.3533 4.8212 1.8396 1.4157 2.2900 3.5191
H 19 1.2347 2.9435 1.8397 1.4158 2.2901 2.7431
H 20 4.2100 5.8808 3.1407 2.2900 1.4157 4.8707
H 21 2.8292 4.4726 3.1408 2.2901 1.4158 4.3433
H 22 4.6403 6.3723 4.0478 3.0634 1.1766 5.6972
H 23 4.9340 6.6486 4.6200 3.6200 1.6200 6.1810
H 24 4.1517 5.8449 4.0478 3.0634 1.1766 5.5055
H 25 3.0634 1.5200 3.8121 4.6403 6.4446 2.1115
H 26 3.6200 2.2901 4.0131 4.9340 6.8428 2.2901
H 27 3.0634 2.1114 3.1995 4.1517 6.1022 1.5201
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.7320 0.0000
C 9 1.0000 2.0000 0.0000
C 10 2.0000 1.0000 1.7320 0.0000
C 11 2.6457 2.0000 3.4641 3.0000 0.0000
C 12 2.6457 2.6457 1.7320 1.7320 4.5826 0.0000
C 13 4.3589 3.6056 5.1962 4.5826 1.7321 6.2450
C 14 5.1962 4.5826 6.0828 5.5678 2.6458 7.2111
H 15 3.8917 3.5889 4.8281 4.5875 1.5967 6.1177
H 16 3.1021 2.9560 4.0506 3.9399 1.0812 5.3983
H 17 1.8397 2.2900 2.8292 3.1407 1.4157 4.3433
H 18 0.6200 2.2900 1.4158 2.6199 2.8291 3.1407
H 19 2.2901 0.6201 2.6200 1.4158 1.7733 3.1408
H 20 1.4158 2.6199 0.6200 2.2900 4.0130 1.8396
H 21 2.6200 1.4158 2.2901 0.6201 3.3533 1.8397
H 22 2.5121 2.9083 1.5200 2.1114 4.7390 0.6200
H 23 3.2380 3.2380 2.2901 2.2901 5.1927 0.6200
H 24 2.9083 2.5121 2.1114 1.5200 4.5067 0.6200
H 25 5.5323 4.7390 6.3723 5.6972 2.9083 7.3846
H 26 5.7415 5.1927 6.6486 6.1810 3.2380 7.8144
H 27 4.9156 4.5067 5.8449 5.5055 2.5121 7.0878
C 13 C 14 H 15 H 16 H 17 H 18
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C 13 0.0000
C 14 1.0000 0.0000
H 15 1.0813 1.4156 0.0000
H 16 1.5968 2.1829 0.7971 0.0000
H 17 2.8292 3.5192 2.1355 1.3414 0.0000
H 18 4.4726 5.2330 3.8653 3.0690 1.7320 0.0000
H 19 3.2069 4.2029 3.3572 2.8258 2.4522 2.8059
H 20 5.7415 6.6018 5.3074 4.5177 3.2380 1.6200
H 21 4.8212 5.8193 4.9496 4.3562 3.6739 3.2400
H 22 6.4446 7.3846 6.2146 5.4629 4.3108 2.9170
H 23 6.8428 7.8144 6.7344 6.0177 4.9591 3.7058
H 24 6.1022 7.0878 6.0827 5.4046 4.4626 3.4624
H 25 1.1766 0.6200 1.9301 2.6421 3.9475 5.6264
H 26 1.6200 0.6200 1.8777 2.6726 4.0130 5.7415
H 27 1.1766 0.6200 1.0254 1.8217 3.1552 4.8869
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 3.2400 0.0000
H 21 1.6200 2.8059 0.0000
H 22 3.4625 1.4244 2.3470 0.0000
H 23 3.7058 2.2900 2.2901 0.8768 0.0000
H 24 2.9171 2.3470 1.4245 1.2400 0.8768 0.0000
H 25 4.2961 6.9178 5.8870 7.6048 7.9748 7.2111
H 26 4.8212 7.1535 6.4384 7.9748 8.4201 7.7007
H 27 4.2001 6.3310 5.8173 7.2111 7.7007 7.0173
H 25 H 26 H 27
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H 25 0.0000
H 26 0.8768 0.0000
H 27 1.2400 0.8768 0.0000
ATOMIC CHARGES
O 1 -0.2750137412
O 2 -0.2971995897
N 3 -0.2851493725
C 4 0.0334098642
C 5 -0.0503322765
C 6 0.0823882518
C 7 -0.0402287377
C 8 -0.0402287377
C 9 -0.0570862558
C 10 -0.0570862558
C 11 0.2243444691
C 12 -0.0397072848
C 13 0.1390437872
C 14 -0.0055764267
H 15 0.0435993572
H 16 0.0435993572
H 17 0.1548123301
H 18 0.0636131286
H 19 0.0636131286
H 20 0.0620771986
H 21 0.0620771986
H 22 0.0277532920
H 23 0.0277532920
H 24 0.0277532920
H 25 0.0305902438
H 26 0.0305902438
H 27 0.0305902438
BOND ANGLES
11 3 4 C2 Nam Car 120.001
3 4 7 Nam Car Car 120.001
3 4 8 Nam Car Car 120.001
17 3 4 HC Nam Car 120.002
3 4 7 Nam Car Car 120.001
3 4 8 Nam Car Car 120.001
4 3 11 Car Nam C2 120.001
17 3 11 HC Nam C2 119.998
4 3 17 Car Nam HC 120.002
11 3 17 C2 Nam HC 119.998
8 4 7 Car Car Car 119.999
4 7 9 Car Car Car 120.001
4 7 18 Car Car HC 119.998
7 4 8 Car Car Car 119.999
4 8 10 Car Car Car 120.001
4 8 19 Car Car HC 120.002
10 5 9 Car Car Car 119.999
5 9 20 Car Car HC 119.998
12 5 9 C3 Car Car 120.001
5 9 20 Car Car HC 119.998
9 5 10 Car Car Car 119.999
5 10 21 Car Car HC 120.002
12 5 10 C3 Car Car 120.001
5 10 21 Car Car HC 120.002
9 5 12 Car Car C3 120.001
5 12 22 Car C3 HC 90.000
5 12 23 Car C3 HC 179.974
5 12 24 Car C3 HC 90.000
10 5 12 Car Car C3 120.001
5 12 22 Car C3 HC 90.000
5 12 23 Car C3 HC 179.974
5 12 24 Car C3 HC 90.000
13 6 11 C2 C3 C2 119.998
15 6 11 HC C3 C2 160.004
16 6 11 HC C3 C2 79.995
11 6 13 C2 C3 C2 119.998
6 13 14 C3 C2 C3 119.998
15 6 13 HC C3 C2 79.998
6 13 14 C3 C2 C3 119.998
16 6 13 HC C3 C2 160.007
6 13 14 C3 C2 C3 119.998
11 6 15 C2 C3 HC 160.004
13 6 15 C2 C3 HC 79.998
16 6 15 HC C3 HC 80.009
11 6 16 C2 C3 HC 79.995
13 6 16 C2 C3 HC 160.007
15 6 16 HC C3 HC 80.009
18 7 9 HC Car Car 120.002
7 9 20 Car Car HC 120.002
9 7 18 Car Car HC 120.002
19 8 10 HC Car Car 119.997
8 10 21 Car Car HC 119.997
10 8 19 Car Car HC 119.997
23 12 22 HC C3 HC 90.000
24 12 22 HC C3 HC 179.974
22 12 23 HC C3 HC 90.000
24 12 23 HC C3 HC 90.000
22 12 24 HC C3 HC 179.974
23 12 24 HC C3 HC 90.000
26 14 25 HC C3 HC 90.000
27 14 25 HC C3 HC 179.974
25 14 26 HC C3 HC 90.000
27 14 26 HC C3 HC 90.000
25 14 27 HC C3 HC 179.974
26 14 27 HC C3 HC 90.000
TORSION ANGLES
11 3 4 7 179.974
11 3 4 8 0.026
17 3 4 7 0.026
17 3 4 8 179.974
4 3 11 1 0.026
4 3 11 6 179.974
17 3 11 1 179.974
17 3 11 6 0.026
3 4 7 9 179.974
3 4 7 18 0.026
8 4 7 9 0.026
8 4 7 18 179.974
3 4 8 10 179.974
3 4 8 19 0.026
7 4 8 10 0.026
7 4 8 19 179.974
10 5 9 7 0.026
10 5 9 20 179.974
12 5 9 7 179.974
12 5 9 20 0.026
9 5 10 8 0.026
9 5 10 21 179.974
12 5 10 8 179.974
12 5 10 21 0.026
9 5 12 22 0.026
9 5 12 23 180.000
9 5 12 24 179.974
10 5 12 22 179.974
10 5 12 23 180.000
10 5 12 24 0.026
13 6 11 1 0.026
13 6 11 3 179.974
15 6 11 1 179.974
15 6 11 3 0.026
16 6 11 1 179.974
16 6 11 3 0.026
11 6 13 2 0.026
11 6 13 14 179.974
15 6 13 2 179.974
15 6 13 14 0.026
16 6 13 2 179.974
16 6 13 14 0.026
4 7 9 5 0.026
4 7 9 20 179.974
18 7 9 5 179.974
18 7 9 20 0.026
4 8 10 5 0.026
4 8 10 21 179.974
19 8 10 5 179.974
19 8 10 21 0.026
2 13 14 25 0.026
2 13 14 26 180.000
2 13 14 27 179.974
6 13 14 25 179.974
6 13 14 26 180.000
6 13 14 27 0.026
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