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Ethyl 3-(methylamino)-2-butenoate |
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ID: API-42670 CAS:870-85-9 Supplier:APIchem SMILES:O(CC)C(=O)/C=C(/NC)C ChemMol.com FORMULA: C7H13NO2
MASS: 143.1836
EXACT MASS: 143.0946287
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 3.4641 3.0000 0.0000
C 4 2.6458 2.0000 1.0000 0.0000
C 5 1.7320 1.7320 1.7321 1.0001 0.0000
C 6 1.0001 2.0000 4.3590 3.4642 2.6458 0.0000
C 7 3.0000 1.7321 1.7320 1.0000 1.7321 3.6056
C 8 1.0000 1.0000 2.6458 1.7321 1.0000 1.7321
C 9 1.7321 3.0000 5.1962 4.3590 3.4641 1.0000
C 10 4.3589 3.6055 1.0000 1.7320 2.6458 5.1962
H 11 1.8396 2.2901 1.8397 1.4158 0.6200 2.8292
H 12 1.0812 1.4332 4.0507 3.1022 2.4059 0.6200
H 13 1.5968 2.1944 4.8282 3.8918 3.1512 0.6199
H 14 3.5191 3.3533 0.6200 1.4158 1.8397 4.4727
H 15 3.5505 2.3521 1.5200 1.1766 2.1115 4.2048
H 16 3.3533 1.8397 2.2901 1.6200 2.2901 3.8243
H 17 2.4825 1.1121 2.1114 1.1766 1.5201 3.0149
H 18 2.1115 3.0634 5.5323 4.6403 3.8121 1.1766
H 19 2.2901 3.6200 5.7415 4.9340 4.0130 1.6199
H 20 1.5201 3.0634 4.9156 4.1518 3.1995 1.1766
H 21 4.6402 4.0750 1.1766 2.1114 2.9083 5.5323
H 22 4.9339 4.0601 1.6199 2.2900 3.2380 5.7415
H 23 4.1517 3.1879 1.1766 1.5200 2.5121 4.9156
C 7 C 8 C 9 C 10 H 11 H 12
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C 7 0.0000
C 8 2.0000 0.0000
C 9 4.5826 2.6458 0.0000
C 10 2.0000 3.4641 6.0828 0.0000
H 11 2.2901 1.4158 3.5191 2.8292 0.0000
H 12 3.1102 1.4155 1.5968 4.8210 2.7169 0.0000
H 13 3.8982 2.1829 1.0812 5.6148 3.3946 0.7971
H 14 2.2901 2.8292 5.2331 1.4158 1.7321 4.2428
H 15 0.6200 2.5559 5.1725 1.4955 2.5890 3.7228
H 16 0.6200 2.3716 4.8213 2.3715 2.8736 3.2725
H 17 0.6200 1.4956 4.0019 2.5558 2.1342 2.5013
H 18 4.7391 2.9083 0.6200 6.3723 3.9474 1.6344
H 19 5.1928 3.2380 0.6200 6.6486 4.0130 2.2128
H 20 4.5068 2.5121 0.6200 5.8449 3.1552 1.7880
H 21 2.5557 3.8121 6.3723 0.6200 2.9660 5.2069
H 22 2.3715 4.0130 6.6486 0.6200 3.4457 5.3370
H 23 1.4955 3.1995 5.8449 0.6200 2.8250 4.4880
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 4.9904 0.0000
H 15 4.5134 2.1342 0.0000
H 16 4.0289 2.8736 0.8768 0.0000
H 17 3.2849 2.5889 1.2400 0.8768 0.0000
H 18 0.8924 5.6264 5.3476 4.9028 4.1340 0.0000
H 19 1.6309 5.7415 5.7779 5.4400 4.6167 0.8768
H 20 1.5200 4.8869 5.0676 4.8188 3.9636 1.2399
H 21 5.9908 1.3126 2.0938 2.9702 3.0738 6.7068
H 22 6.1338 2.0033 1.7874 2.6199 2.9702 6.9145
H 23 5.2851 1.7477 0.9261 1.7875 2.0939 6.0828
H 19 H 20 H 21 H 22 H 23
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H 19 0.0000
H 20 0.8768 0.0000
H 21 6.9145 6.0828 0.0000
H 22 7.2234 6.4317 0.8768 0.0000
H 23 6.4317 5.6652 1.2399 0.8768 0.0000
ATOMIC CHARGES
O 1 -0.4618039925
O 2 -0.2455698909
N 3 -0.3501772553
C 4 0.0073049351
C 5 0.0388914668
C 6 0.0899674787
C 7 -0.0265996861
C 8 0.3333732026
C 9 -0.0305778490
C 10 -0.0026985362
H 11 0.0704040157
H 12 0.0694560318
H 13 0.0694560318
H 14 0.1454490156
H 15 0.0289782245
H 16 0.0289782245
H 17 0.0289782245
H 18 0.0262270894
H 19 0.0262270894
H 20 0.0262270894
H 21 0.0425030300
H 22 0.0425030300
H 23 0.0425030300
BOND ANGLES
8 1 6 C2 O3 C3 120.001
1 6 9 O3 C3 C3 120.001
1 6 12 O3 C3 HC 79.990
1 6 13 O3 C3 HC 159.999
6 1 8 C3 O3 C2 120.001
10 3 4 C3 Npl C2 119.999
3 4 5 Npl C2 C2 120.001
3 4 7 Npl C2 C3 120.001
14 3 4 HC Npl C2 120.001
3 4 5 Npl C2 C2 120.001
3 4 7 Npl C2 C3 120.001
4 3 10 C2 Npl C3 119.999
3 10 21 Npl C3 HC 90.001
3 10 22 Npl C3 HC 179.974
3 10 23 Npl C3 HC 89.999
14 3 10 HC Npl C3 120.001
3 10 21 Npl C3 HC 90.001
3 10 22 Npl C3 HC 179.974
3 10 23 Npl C3 HC 89.999
4 3 14 C2 Npl HC 120.001
10 3 14 C3 Npl HC 120.001
7 4 5 C3 C2 C2 119.998
4 5 8 C2 C2 C2 120.001
4 5 11 C2 C2 HC 119.998
5 4 7 C2 C2 C3 119.998
4 7 15 C2 C3 HC 90.000
4 7 16 C2 C3 HC 179.974
4 7 17 C2 C3 HC 90.000
11 5 8 HC C2 C2 120.001
8 5 11 C2 C2 HC 120.001
12 6 9 HC C3 C3 160.009
6 9 18 C3 C3 HC 90.001
6 9 19 C3 C3 HC 179.974
6 9 20 C3 C3 HC 89.999
13 6 9 HC C3 C3 80.000
6 9 18 C3 C3 HC 90.001
6 9 19 C3 C3 HC 179.974
6 9 20 C3 C3 HC 89.999
9 6 12 C3 C3 HC 160.009
13 6 12 HC C3 HC 80.009
9 6 13 C3 C3 HC 80.000
12 6 13 HC C3 HC 80.009
16 7 15 HC C3 HC 90.000
17 7 15 HC C3 HC 179.974
15 7 16 HC C3 HC 90.000
17 7 16 HC C3 HC 90.000
15 7 17 HC C3 HC 179.974
16 7 17 HC C3 HC 90.000
19 9 18 HC C3 HC 90.000
20 9 18 HC C3 HC 179.974
18 9 19 HC C3 HC 90.000
20 9 19 HC C3 HC 90.000
18 9 20 HC C3 HC 179.974
19 9 20 HC C3 HC 90.000
22 10 21 HC C3 HC 90.000
23 10 21 HC C3 HC 179.974
21 10 22 HC C3 HC 90.000
23 10 22 HC C3 HC 90.000
21 10 23 HC C3 HC 179.974
22 10 23 HC C3 HC 90.000
TORSION ANGLES
8 1 6 9 179.974
8 1 6 12 0.026
8 1 6 13 0.026
6 1 8 2 0.026
6 1 8 5 179.974
10 3 4 5 179.974
10 3 4 7 0.026
14 3 4 5 0.026
14 3 4 7 179.974
4 3 10 21 179.974
4 3 10 22 0.026
4 3 10 23 0.026
14 3 10 21 0.026
14 3 10 22 179.974
14 3 10 23 179.974
3 4 5 8 179.974
3 4 5 11 0.026
7 4 5 8 0.026
7 4 5 11 179.974
3 4 7 15 0.026
3 4 7 16 180.000
3 4 7 17 179.974
5 4 7 15 179.974
5 4 7 16 180.000
5 4 7 17 0.026
4 5 8 1 179.974
4 5 8 2 0.026
11 5 8 1 0.026
11 5 8 2 179.974
1 6 9 18 179.974
1 6 9 19 0.026
1 6 9 20 0.026
12 6 9 18 0.026
12 6 9 19 179.974
12 6 9 20 179.974
13 6 9 18 0.026
13 6 9 19 179.974
13 6 9 20 179.974
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