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N-Benzylacetoacetamide |
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ID: API-42756 CAS:882-36-0 Supplier:APIchem SMILES:O=C(NCc1ccccc1)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
------------------------------------------------------------------
O 1 0.0000
O 2 1.7320 0.0000
N 3 1.7320 3.0000 0.0000
C 4 2.0000 3.6055 1.0000 0.0000
C 5 3.0000 4.5826 1.7320 1.0000 0.0000
C 6 1.7321 1.7321 1.7321 2.6458 3.4641 0.0000
C 7 1.0000 2.0000 1.0000 1.7320 2.6457 1.0001
C 8 3.6055 5.0000 2.0000 1.7320 1.0000 3.6056
C 9 3.6055 5.2915 2.6457 1.7320 1.0000 4.3589
C 10 2.0000 1.0001 2.6458 3.4641 4.3589 1.0000
C 11 4.5826 6.0000 3.0000 2.6457 1.7320 4.5826
C 12 4.5826 6.2450 3.4641 2.6457 1.7320 5.1962
C 13 5.0000 6.5574 3.6055 3.0000 2.0000 5.2915
C 14 3.0000 1.7321 3.4641 4.3589 5.1962 1.7320
H 15 1.4332 3.1102 1.0812 0.6200 1.5967 2.4059
H 16 2.1944 3.8982 1.5968 0.6200 1.0812 3.1513
H 17 2.2901 3.3533 0.6201 1.4158 1.8397 1.8397
H 18 2.0295 2.3451 1.4156 2.4059 3.1022 0.6200
H 19 2.3452 2.0296 2.1830 3.1513 3.8918 0.6200
H 20 3.4849 4.7206 1.7733 1.8397 1.4158 3.2069
H 21 3.4849 5.2100 2.8291 1.8396 1.4157 4.4726
H 22 5.0104 6.3328 3.3533 3.1408 2.2901 4.8212
H 23 5.0104 6.7055 4.0130 3.1407 2.2900 5.7415
H 24 5.6200 7.1725 4.2100 3.6200 2.6200 5.8809
H 25 3.0634 2.1115 3.1995 4.1517 4.9156 1.5200
H 26 3.6200 2.2901 4.0130 4.9340 5.7415 2.2900
H 27 3.0634 1.5201 3.8121 4.6403 5.5322 2.1114
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 3.0000 0.0000
C 9 3.4641 1.7320 0.0000
C 10 1.7321 4.5826 5.1962 0.0000
C 11 4.0000 1.0000 2.0000 5.5678 0.0000
C 12 4.3589 2.0000 1.0000 6.0828 1.7320 0.0000
C 13 4.5826 1.7320 1.7320 6.2450 1.0000 1.0000
C 14 2.6458 5.2915 6.0828 1.0000 6.2450 6.9282
H 15 1.4155 2.3451 2.1829 3.1022 3.2657 3.1512
H 16 2.1829 2.0295 1.4155 3.8918 2.8113 2.4059
H 17 1.4158 1.7733 2.8292 2.8292 2.7431 3.5192
H 18 1.0813 3.1102 4.0507 1.5967 4.0630 4.8211
H 19 1.5969 3.8982 4.8282 1.0812 4.8385 5.6149
H 20 2.7431 0.6201 2.2901 4.2029 1.4158 2.6200
H 21 3.5191 2.2900 0.6200 5.2330 2.6199 1.4158
H 22 4.3433 1.4158 2.6200 5.8193 0.6201 2.2901
H 23 4.8707 2.6199 1.4158 6.6018 2.2900 0.6200
H 24 5.1927 2.2901 2.2901 6.8428 1.4158 1.4158
H 25 2.5121 4.9081 5.8449 1.1766 5.8323 6.6400
H 26 3.2380 5.7745 6.6486 1.6199 6.7056 7.4716
H 27 2.9083 5.7166 6.3723 1.1766 6.6898 7.2581
C 13 C 14 H 15 H 16 H 17 H 18
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C 13 0.0000
C 14 7.0000 0.0000
H 15 3.5889 4.0507 0.0000
H 16 2.9561 4.8282 0.7971 0.0000
H 17 3.4849 3.5191 1.6620 2.0355 0.0000
H 18 4.8263 2.1829 2.3121 2.9753 1.3414 0.0000
H 19 5.6193 1.4155 2.9753 3.6919 2.1356 0.7971
H 20 2.2901 4.8399 2.3980 2.2860 1.3800 2.6630
H 21 2.2900 6.1647 2.1355 1.3413 3.1269 4.2428
H 22 1.4158 6.4222 3.7574 3.3700 3.0000 4.2619
H 23 1.4157 7.4716 3.5955 2.8161 4.1077 5.3920
H 24 0.6200 7.5792 4.2079 3.5650 4.0601 5.3995
H 25 6.6344 0.6200 3.9245 4.6702 3.1552 1.8217
H 26 7.4970 0.6200 4.6496 5.4201 4.0130 2.6726
H 27 7.3996 0.6200 4.2641 5.0577 3.9474 2.6420
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 3.4290 0.0000
H 21 4.9904 2.8059 0.0000
H 22 5.0067 1.6200 3.2400 0.0000
H 23 6.1817 3.2400 1.6200 2.8059 0.0000
H 24 6.1883 2.8059 2.8059 1.6200 1.6199 0.0000
H 25 1.0254 4.4174 5.9861 5.9661 7.2051 7.1968
H 26 1.8776 5.2915 6.7522 6.8428 8.0260 8.0643
H 27 1.9300 5.3013 6.3987 6.9039 7.7784 7.9915
H 25 H 26 H 27
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H 25 0.0000
H 26 0.8768 0.0000
H 27 1.2399 0.8768 0.0000
ATOMIC CHARGES
O 1 -0.2753512029
O 2 -0.2971997365
N 3 -0.3108497253
C 4 0.0368385327
C 5 -0.0303238093
C 6 0.0820682413
C 7 0.2204293253
C 8 -0.0570765877
C 9 -0.0570765877
C 10 0.1390328749
C 11 -0.0614516403
C 12 -0.0614516403
C 13 -0.0617404431
C 14 -0.0055765765
H 15 0.0511516646
H 16 0.0511516646
H 17 0.1490272597
H 18 0.0435886389
H 19 0.0435886389
H 20 0.0620789384
H 21 0.0620789384
H 22 0.0617670709
H 23 0.0617670709
H 24 0.0617583604
H 25 0.0305902432
H 26 0.0305902432
H 27 0.0305902432
BOND ANGLES
7 3 4 C2 Nam C3 120.001
3 4 5 Nam C3 Car 120.001
3 4 15 Nam C3 HC 79.995
3 4 16 Nam C3 HC 160.002
17 3 4 HC Nam C3 120.002
3 4 5 Nam C3 Car 120.001
3 4 15 Nam C3 HC 79.995
3 4 16 Nam C3 HC 160.002
4 3 7 C3 Nam C2 120.001
17 3 7 HC Nam C2 119.997
4 3 17 C3 Nam HC 120.002
7 3 17 C2 Nam HC 119.997
15 4 5 HC C3 Car 160.004
4 5 8 C3 Car Car 120.001
4 5 9 C3 Car Car 120.001
16 4 5 HC C3 Car 79.997
4 5 8 C3 Car Car 120.001
4 5 9 C3 Car Car 120.001
5 4 15 Car C3 HC 160.004
16 4 15 HC C3 HC 80.007
5 4 16 Car C3 HC 79.997
15 4 16 HC C3 HC 80.007
9 5 8 Car Car Car 119.999
5 8 11 Car Car Car 120.001
5 8 20 Car Car HC 120.002
8 5 9 Car Car Car 119.999
5 9 12 Car Car Car 120.001
5 9 21 Car Car HC 119.998
10 6 7 C2 C3 C2 119.998
18 6 7 HC C3 C2 79.998
19 6 7 HC C3 C2 160.005
7 6 10 C2 C3 C2 119.998
6 10 14 C3 C2 C3 120.001
18 6 10 HC C3 C2 160.004
6 10 14 C3 C2 C3 120.001
19 6 10 HC C3 C2 79.997
6 10 14 C3 C2 C3 120.001
7 6 18 C2 C3 HC 79.998
10 6 18 C2 C3 HC 160.004
19 6 18 HC C3 HC 80.007
7 6 19 C2 C3 HC 160.005
10 6 19 C2 C3 HC 79.997
18 6 19 HC C3 HC 80.007
20 8 11 HC Car Car 119.997
8 11 13 Car Car Car 120.001
8 11 22 Car Car HC 119.997
11 8 20 Car Car HC 119.997
21 9 12 HC Car Car 120.002
9 12 13 Car Car Car 120.001
9 12 23 Car Car HC 120.002
12 9 21 Car Car HC 120.002
22 11 13 HC Car Car 120.002
11 13 24 Car Car HC 120.001
13 11 22 Car Car HC 120.002
23 12 13 HC Car Car 119.998
12 13 24 Car Car HC 120.001
13 12 23 Car Car HC 119.998
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
7 3 4 5 179.974
7 3 4 15 0.026
7 3 4 16 0.026
17 3 4 5 0.026
17 3 4 15 179.974
17 3 4 16 179.974
4 3 7 1 0.026
4 3 7 6 179.974
17 3 7 1 179.974
17 3 7 6 0.026
3 4 5 8 0.026
3 4 5 9 179.974
15 4 5 8 179.974
15 4 5 9 0.026
16 4 5 8 179.974
16 4 5 9 0.026
4 5 8 11 179.974
4 5 8 20 0.026
9 5 8 11 0.026
9 5 8 20 179.974
4 5 9 12 179.974
4 5 9 21 0.026
8 5 9 12 0.026
8 5 9 21 179.974
10 6 7 1 0.026
10 6 7 3 179.974
18 6 7 1 179.974
18 6 7 3 0.026
19 6 7 1 179.974
19 6 7 3 0.026
7 6 10 2 0.026
7 6 10 14 179.974
18 6 10 2 179.974
18 6 10 14 0.026
19 6 10 2 179.974
19 6 10 14 0.026
5 8 11 13 0.026
5 8 11 22 179.974
20 8 11 13 179.974
20 8 11 22 0.026
5 9 12 13 0.026
5 9 12 23 179.974
21 9 12 13 179.974
21 9 12 23 0.026
2 10 14 25 179.974
2 10 14 26 0.026
2 10 14 27 0.026
6 10 14 25 0.026
6 10 14 26 179.974
6 10 14 27 179.974
8 11 13 12 0.026
8 11 13 24 179.974
22 11 13 12 179.974
22 11 13 24 0.026
9 12 13 11 0.026
9 12 13 24 179.974
23 12 13 11 179.974
23 12 13 24 0.026
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