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N,N-Diethylcyanoacetamide |
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ID: API-9449 CAS:26391-06-0 Supplier:APIchem SMILES:O=C(N(CC)CC)CC#N ChemMol.com FORMULA: C7H12N2O
MASS: 140.1830
EXACT MASS: 140.0949630
INTERATOMIC DISTANCES
O 1 N 2 N 3 C 4 C 5 C 6
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O 1 0.0000
N 2 1.7321 0.0000
N 3 2.6458 3.6056 0.0000
C 4 2.0000 1.0000 4.3590 0.0000
C 5 2.6458 1.0000 4.0001 1.7320 0.0000
C 6 1.0000 1.0001 2.6458 1.7321 1.7321 0.0000
C 7 3.0000 1.7320 5.2915 1.0000 2.0000 2.6458
C 8 3.4641 1.7320 5.0001 2.0000 1.0000 2.6458
C 9 1.7320 1.7321 2.0000 2.6458 2.0000 1.0000
C 10 2.0000 2.6458 1.0001 3.4641 3.0000 1.7320
H 11 3.1512 1.5967 4.1528 2.3451 0.6200 2.1829
H 12 2.4059 1.0812 3.4240 2.0295 0.6200 1.4155
H 13 1.4332 1.0812 3.9317 0.6200 2.0295 1.4155
H 14 2.1944 1.5967 4.7288 0.6199 2.3450 2.1829
H 15 3.0634 2.1114 5.5256 1.1766 2.5557 2.9083
H 16 3.6200 2.2900 5.8809 1.6199 2.3715 3.2380
H 17 3.0634 1.5200 5.1222 1.1766 1.4955 2.5121
H 18 3.1995 1.5200 5.0384 1.4956 1.1766 2.5121
H 19 4.0130 2.2900 5.6200 2.3716 1.6199 3.2380
H 20 3.8121 2.1114 5.0383 2.5558 1.1766 2.9083
H 21 2.0295 1.4156 2.5913 2.4060 1.4333 1.0812
H 22 2.3450 2.1829 1.9884 3.1512 2.1944 1.5967
C 7 C 8 C 9 C 10 H 11 H 12
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C 7 0.0000
C 8 1.7320 0.0000
C 9 3.4641 3.0000 0.0000
C 10 4.3589 4.0000 1.0000 0.0000
H 11 2.5068 1.0813 2.1943 3.1671 0.0000
H 12 2.5068 1.5968 1.4332 2.4267 0.7971 0.0000
H 13 1.5968 2.5068 2.4059 3.1021 2.6462 2.1560
H 14 1.0812 2.5068 3.1512 3.8917 2.9532 2.6462
H 15 0.6200 2.3520 3.8121 4.6402 3.0941 3.0131
H 16 0.6200 1.8396 4.0130 4.9339 2.7883 2.9378
H 17 0.6200 1.1121 3.1995 4.1517 1.9400 2.0634
H 18 1.1121 0.6200 3.0634 4.0478 1.5201 1.7880
H 19 1.8397 0.6200 3.6200 4.6200 1.6309 2.2128
H 20 2.3520 0.6200 3.0634 4.0477 0.8924 1.6343
H 21 3.1022 2.4267 0.6199 1.5967 1.5763 0.8348
H 22 3.8917 3.1671 0.6199 1.0812 2.2153 1.5763
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 0.7971 0.0000
H 15 1.6344 0.8924 0.0000
H 16 2.2128 1.6309 0.8768 0.0000
H 17 1.7880 1.5200 1.2399 0.8768 0.0000
H 18 2.0635 1.9400 1.7320 1.2732 0.4921 0.0000
H 19 2.9378 2.7883 2.4324 1.7320 1.2732 0.8768
H 20 3.0131 3.0940 2.9720 2.4323 1.7320 1.2399
H 21 2.3120 2.9752 3.5240 3.6063 2.7563 2.5566
H 22 2.9752 3.6917 4.2935 4.4026 3.5531 3.3424
H 19 H 20 H 21 H 22
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H 19 0.0000
H 20 0.8768 0.0000
H 21 3.0448 2.4516 0.0000
H 22 3.7773 3.1077 0.7970 0.0000
ATOMIC CHARGES
O 1 -0.2744999581
N 2 -0.3011737565
N 3 -0.1960733772
C 4 0.0118465767
C 5 0.0118465767
C 6 0.2293941269
C 7 -0.0492910101
C 8 -0.0492910101
C 9 0.1111921706
C 10 0.0718612256
H 11 0.0461690702
H 12 0.0461690702
H 13 0.0461690702
H 14 0.0461690702
H 15 0.0244784214
H 16 0.0244784214
H 17 0.0244784214
H 18 0.0244784214
H 19 0.0244784214
H 20 0.0244784214
H 21 0.0513208130
H 22 0.0513208130
BOND ANGLES
5 2 4 C3 Nam C3 120.001
2 4 7 Nam C3 C3 119.999
2 4 13 Nam C3 HC 79.993
2 4 14 Nam C3 HC 160.002
6 2 4 C2 Nam C3 120.001
2 4 7 Nam C3 C3 119.999
2 4 13 Nam C3 HC 79.993
2 4 14 Nam C3 HC 160.002
4 2 5 C3 Nam C3 120.001
2 5 8 Nam C3 C3 120.001
2 5 11 Nam C3 HC 159.996
2 5 12 Nam C3 HC 79.997
6 2 5 C2 Nam C3 119.998
2 5 8 Nam C3 C3 120.001
2 5 11 Nam C3 HC 159.996
2 5 12 Nam C3 HC 79.997
4 2 6 C3 Nam C2 120.001
2 6 9 Nam C2 C3 120.001
5 2 6 C3 Nam C2 119.998
2 6 9 Nam C2 C3 120.001
13 4 7 HC C3 C3 160.009
4 7 15 C3 C3 HC 90.001
4 7 16 C3 C3 HC 179.974
4 7 17 C3 C3 HC 89.999
14 4 7 HC C3 C3 80.000
4 7 15 C3 C3 HC 90.001
4 7 16 C3 C3 HC 179.974
4 7 17 C3 C3 HC 89.999
7 4 13 C3 C3 HC 160.009
14 4 13 HC C3 HC 80.009
7 4 14 C3 C3 HC 80.000
13 4 14 HC C3 HC 80.009
11 5 8 HC C3 C3 80.004
5 8 18 C3 C3 HC 90.001
5 8 19 C3 C3 HC 179.974
5 8 20 C3 C3 HC 89.999
12 5 8 HC C3 C3 160.002
5 8 18 C3 C3 HC 90.001
5 8 19 C3 C3 HC 179.974
5 8 20 C3 C3 HC 89.999
8 5 11 C3 C3 HC 80.004
12 5 11 HC C3 HC 79.999
8 5 12 C3 C3 HC 160.002
11 5 12 HC C3 HC 79.999
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 8 18 HC C3 HC 90.000
20 8 18 HC C3 HC 179.974
18 8 19 HC C3 HC 90.000
20 8 19 HC C3 HC 90.000
18 8 20 HC C3 HC 179.974
19 8 20 HC C3 HC 90.000
21 9 10 HC C3 C1 160.002
22 9 10 HC C3 C1 80.000
10 9 21 C1 C3 HC 160.002
22 9 21 HC C3 HC 80.002
10 9 22 C1 C3 HC 80.000
21 9 22 HC C3 HC 80.002
TORSION ANGLES
5 2 4 7 0.026
5 2 4 13 179.974
5 2 4 14 179.974
6 2 4 7 179.974
6 2 4 13 0.026
6 2 4 14 0.026
4 2 5 8 0.026
4 2 5 11 179.974
4 2 5 12 179.974
6 2 5 8 179.974
6 2 5 11 0.026
6 2 5 12 0.026
4 2 6 1 0.026
4 2 6 9 179.974
5 2 6 1 179.974
5 2 6 9 0.026
2 4 7 15 179.974
2 4 7 16 0.026
2 4 7 17 0.026
13 4 7 15 0.026
13 4 7 16 179.974
13 4 7 17 179.974
14 4 7 15 0.026
14 4 7 16 179.974
14 4 7 17 179.974
2 5 8 18 0.026
2 5 8 19 179.974
2 5 8 20 179.974
11 5 8 18 179.974
11 5 8 19 0.026
11 5 8 20 0.026
12 5 8 18 179.974
12 5 8 19 0.026
12 5 8 20 0.026
1 6 9 10 0.026
1 6 9 21 179.974
1 6 9 22 179.974
2 6 9 10 179.974
2 6 9 21 0.026
2 6 9 22 0.026
6 9 10 3 179.974
21 9 10 3 0.026
22 9 10 3 0.026
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