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2-Methyl-1-nitronaphthalene |
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ID: API-42748 CAS:881-03-8 Supplier:APIchem SMILES:[O-][N+](=O)c1c2c(ccc1C)cccc2 ChemMol.com FORMULA: C11H9NO2
MASS: 187.1947
EXACT MASS: 187.0633285
INTERATOMIC DISTANCES
O 1 O 2 N 3 C 4 C 5 C 6
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O 1 0.0000
O 2 1.7321 0.0000
N 3 1.0000 1.0001 0.0000
C 4 2.6458 2.0000 1.7321 0.0000
C 5 3.4641 3.0000 2.6458 1.0000 0.0000
C 6 1.7320 1.7321 1.0000 1.0001 1.7321 0.0000
C 7 2.0000 2.6458 1.7320 1.7321 2.0000 1.0000
C 8 3.6055 3.6056 3.0000 1.7321 1.0001 2.0000
C 9 3.0000 3.4641 2.6457 2.0000 1.7321 1.7320
C 10 3.0072 1.7164 2.0073 1.0416 1.7761 1.7603
C 11 4.4033 3.6459 3.5080 1.7760 1.0416 2.6902
C 12 1.7320 3.0000 2.0000 2.6458 3.0000 1.7320
C 13 4.0488 2.6753 3.0490 1.8001 2.0693 2.7088
C 14 4.6477 3.5164 3.6691 2.0693 1.8001 3.0694
H 15 4.2100 4.2101 3.6200 2.2901 1.4158 2.6200
H 16 3.3533 4.0130 3.1407 2.6200 2.2901 2.2900
H 17 2.7518 1.2251 1.7865 1.4559 2.3300 1.8711
H 18 4.9111 4.2482 4.0532 2.3299 1.4558 3.1811
H 19 2.3520 3.5505 2.5557 2.9083 3.0634 2.1114
H 20 1.8396 3.3533 2.3715 3.2380 3.6200 2.2900
H 21 1.1120 2.4825 1.4955 2.5121 3.0635 1.5200
H 22 4.3962 2.8696 3.4079 2.3593 2.6893 3.2062
H 23 5.2588 4.0699 4.2751 2.6893 2.3593 3.6893
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 1.0000 0.0000
C 10 2.6799 2.6903 3.0416 0.0000
C 11 3.0415 1.7603 2.6799 2.0693 0.0000
C 12 1.0000 2.6457 1.7320 3.4922 4.0415 0.0000
C 13 3.5322 3.0694 3.6767 1.0417 1.8001 4.4241
C 14 3.6767 2.7088 3.5322 1.8002 1.0416 4.6536
H 15 2.2901 0.6200 1.4158 3.1851 1.8548 3.1407
H 16 1.4158 1.4157 0.6200 3.6615 3.1709 1.8397
H 17 2.8621 3.1812 3.3913 0.6200 2.6893 3.5458
H 18 3.3912 1.8710 2.8620 2.6893 0.6200 4.3807
H 19 1.1766 2.5121 1.5200 3.8447 4.0864 0.6200
H 20 1.6199 3.2379 2.2900 4.0383 4.6615 0.6200
H 21 1.1766 2.9083 2.1115 3.2214 4.0912 0.6201
H 22 4.0814 3.6893 4.2806 1.4559 2.3593 4.9366
H 23 4.2806 3.2062 4.0814 2.3594 1.4558 5.2633
C 13 C 14 H 15 H 16 H 17 H 18
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C 13 0.0000
C 14 1.0416 0.0000
H 15 3.4192 2.8838 0.0000
H 16 4.2811 4.0793 1.6199 0.0000
H 17 1.4560 2.3594 3.7143 4.0041 0.0000
H 18 2.3593 1.4559 1.7531 3.2668 3.3093 0.0000
H 19 4.7085 4.8098 2.9170 1.4245 3.9775 4.3457
H 20 4.9977 5.2637 3.7058 2.2901 4.0364 4.9963
H 21 4.2125 4.5768 3.4625 2.3471 3.1770 4.5017
H 22 0.6200 1.4558 4.0334 4.8890 1.6658 2.8788
H 23 1.4558 0.6200 3.2971 4.6048 2.8788 1.6658
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 1.2400 0.8768 0.0000
H 22 5.2568 5.4915 4.6771 0.0000
H 23 5.4016 5.8754 5.1958 1.6658 0.0000
ATOMIC CHARGES
O 1 -0.5760163388
O 2 0.0414697574
N 3 0.0805033128
C 4 0.0594744331
C 5 -0.0113879487
C 6 0.2836132621
C 7 0.0272498035
C 8 -0.0533607923
C 9 -0.0518188987
C 10 -0.0475347234
C 11 -0.0538168393
C 12 -0.0332690554
C 13 -0.0609559646
C 14 -0.0611612229
H 15 0.0623751564
H 16 0.0622482250
H 17 0.0625741233
H 18 0.0623643586
H 19 0.0279647085
H 20 0.0279647085
H 21 0.0279647085
H 22 0.0617789112
H 23 0.0617763152
BOND ANGLES
6 4 5 Car Car Car 119.998
4 5 8 Car Car Car 119.998
4 5 11 Car Car Car 120.882
10 4 5 Car Car Car 120.886
4 5 8 Car Car Car 119.998
4 5 11 Car Car Car 120.882
5 4 6 Car Car Car 119.998
4 6 7 Car Car Car 120.001
10 4 6 Car Car Car 119.116
4 6 7 Car Car Car 120.001
5 4 10 Car Car Car 120.886
4 10 13 Car Car Car 119.554
4 10 17 Car Car HC 120.221
6 4 10 Car Car Car 119.116
4 10 13 Car Car Car 119.554
4 10 17 Car Car HC 120.221
11 5 8 Car Car Car 119.120
5 8 9 Car Car Car 120.001
5 8 15 Car Car HC 119.998
8 5 11 Car Car Car 119.120
5 11 14 Car Car Car 119.563
5 11 18 Car Car HC 120.216
12 7 9 C3 Car Car 120.001
7 9 16 Car Car HC 120.002
9 7 12 Car Car C3 120.001
7 12 19 Car C3 HC 90.001
7 12 20 Car C3 HC 179.974
7 12 21 Car C3 HC 90.004
15 8 9 HC Car Car 120.001
8 9 16 Car Car HC 119.998
9 8 15 Car Car HC 120.001
17 10 13 HC Car Car 120.225
10 13 14 Car Car Car 119.560
10 13 22 Car Car HC 120.215
13 10 17 Car Car HC 120.225
18 11 14 HC Car Car 120.221
11 14 23 Car Car HC 120.220
14 11 18 Car Car HC 120.221
20 12 19 HC C3 HC 90.000
21 12 19 HC C3 HC 179.974
19 12 20 HC C3 HC 90.000
21 12 20 HC C3 HC 89.995
19 12 21 HC C3 HC 179.974
20 12 21 HC C3 HC 89.995
22 13 14 HC Car Car 120.225
13 14 23 Car Car HC 120.225
14 13 22 Car Car HC 120.225
TORSION ANGLES
1 3 6 4 179.974
1 3 6 7 0.026
2 3 6 4 0.026
2 3 6 7 179.974
6 4 5 8 0.026
6 4 5 11 179.974
10 4 5 8 179.974
10 4 5 11 0.026
5 4 6 3 179.974
5 4 6 7 0.026
10 4 6 3 0.026
10 4 6 7 179.974
5 4 10 13 0.026
5 4 10 17 179.974
6 4 10 13 179.974
6 4 10 17 0.026
4 5 8 9 0.026
4 5 8 15 179.974
11 5 8 9 179.974
11 5 8 15 0.026
4 5 11 14 0.026
4 5 11 18 179.974
8 5 11 14 179.974
8 5 11 18 0.026
3 6 7 9 179.974
3 6 7 12 0.026
4 6 7 9 0.026
4 6 7 12 179.974
6 7 9 8 0.026
6 7 9 16 179.974
12 7 9 8 179.974
12 7 9 16 0.026
6 7 12 19 179.974
6 7 12 20 0.026
6 7 12 21 0.026
9 7 12 19 0.026
9 7 12 20 179.974
9 7 12 21 179.974
5 8 9 7 0.026
5 8 9 16 179.974
15 8 9 7 179.974
15 8 9 16 0.026
4 10 13 14 0.026
4 10 13 22 179.974
17 10 13 14 179.974
17 10 13 22 0.026
5 11 14 13 0.026
5 11 14 23 179.974
18 11 14 13 179.974
18 11 14 23 0.026
10 13 14 11 0.026
10 13 14 23 179.974
22 13 14 11 179.974
22 13 14 23 0.026
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