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6-Bromo-2-methyl-4-quinolinol |
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ID: API-29001 CAS:103030-28-0 Supplier:APIchem SMILES:Brc1cc2c([nH]c(cc2=O)C)cc1 ChemMol.com FORMULA: C10H8BrNO
MASS: 238.0806
EXACT MASS: 236.9789259
INTERATOMIC DISTANCES
Br 1 O 2 N 3 C 4 C 5 C 6
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Br 1 0.0000
O 2 3.6626 0.0000
N 3 4.0694 3.0000 0.0000
C 4 3.0693 2.6458 1.0001 0.0000
C 5 2.7152 1.7321 1.7321 1.0000 0.0000
C 6 4.6529 2.6457 1.0000 1.7321 2.0000 0.0000
C 7 3.5303 1.0000 2.0000 1.7321 1.0001 1.7320
C 8 4.4273 1.7320 1.7320 2.0000 1.7321 1.0000
C 9 2.7153 3.5081 1.7603 1.0416 1.7761 2.6799
C 10 1.7702 2.0073 2.6903 1.7761 1.0416 3.0416
C 11 5.6381 3.4641 1.7320 2.6458 3.0000 1.0000
C 12 1.7702 3.6691 2.7088 1.8001 2.0693 3.5322
C 13 1.0000 3.0490 3.0694 2.0693 1.8001 3.6767
H 14 4.4107 3.6200 0.6200 1.4158 2.2901 1.4158
H 15 4.9377 1.8396 2.2900 2.6200 2.2901 1.4158
H 16 3.2148 4.0532 1.8710 1.4558 2.3299 2.8620
H 17 1.8859 1.7865 3.1811 2.3299 1.4558 3.3912
H 18 5.7673 3.1995 2.1114 2.9083 3.0634 1.1766
H 19 6.2512 4.0130 2.2900 3.2380 3.6200 1.6199
H 20 5.5753 3.8121 1.5200 2.5121 3.0634 1.1766
H 21 1.8859 4.2751 3.2062 2.3593 2.6893 4.0814
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.0000 0.0000
C 9 2.6903 3.0416 0.0000
C 10 1.7603 2.6799 2.0694 0.0000
C 11 2.6457 1.7320 3.4922 4.0415 0.0000
C 12 3.0694 3.6767 1.0417 1.8002 4.4241 0.0000
C 13 2.7088 3.5322 1.8002 1.0417 4.6536 1.0416
H 14 2.6200 2.2901 1.8548 3.1851 1.8396 2.8838
H 15 1.4157 0.6200 3.6615 3.1709 1.8397 4.2811
H 16 3.1811 3.3912 0.6199 2.6893 3.5457 1.4559
H 17 1.8710 2.8620 2.6893 0.6199 4.3807 2.3593
H 18 2.5121 1.5200 3.8447 4.0864 0.6200 4.7085
H 19 3.2379 2.2900 4.0383 4.6615 0.6200 4.9977
H 20 2.9083 2.1114 3.2214 4.0912 0.6200 4.2125
H 21 3.6893 4.2806 1.4559 2.3594 4.9366 0.6200
C 13 H 14 H 15 H 16 H 17 H 18
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C 13 0.0000
H 14 3.4192 0.0000
H 15 4.0793 2.8059 0.0000
H 16 2.3593 1.7531 4.0041 0.0000
H 17 1.4559 3.7142 3.2668 3.3092 0.0000
H 18 4.8098 2.3470 1.4245 3.9775 4.3457 0.0000
H 19 5.2637 2.2900 2.2901 4.0364 4.9963 0.8768
H 20 4.5768 1.4244 2.3470 3.1770 4.5017 1.2399
H 21 1.4558 3.2971 4.8890 1.6658 2.8788 5.2568
H 19 H 20 H 21
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H 19 0.0000
H 20 0.8768 0.0000
H 21 5.4915 4.6771 0.0000
ATOMIC CHARGES
Br 1 -0.0502695682
O 2 -0.2871511611
N 3 -0.3579481528
C 4 0.0503562606
C 5 0.0460190816
C 6 0.0168813939
C 7 0.1896783704
C 8 0.0046255696
C 9 -0.0366311206
C 10 -0.0349633406
C 11 -0.0243338844
C 12 -0.0457810536
C 13 0.0186800976
H 14 0.1655849397
H 15 0.0673099176
H 16 0.0638553876
H 17 0.0636245768
H 18 0.0291811794
H 19 0.0291811794
H 20 0.0291811794
H 21 0.0629191478
BOND ANGLES
6 3 4 Car Nar Car 120.001
3 4 5 Nar Car Car 119.998
3 4 9 Nar Car Car 119.116
14 3 4 HC Nar Car 119.998
3 4 5 Nar Car Car 119.998
3 4 9 Nar Car Car 119.116
4 3 6 Car Nar Car 120.001
3 6 8 Nar Car Car 120.001
3 6 11 Nar Car C3 119.999
14 3 6 HC Nar Car 120.001
3 6 8 Nar Car Car 120.001
3 6 11 Nar Car C3 119.999
4 3 14 Car Nar HC 119.998
6 3 14 Car Nar HC 120.001
9 4 5 Car Car Car 120.886
4 5 7 Car Car Car 119.998
4 5 10 Car Car Car 120.886
5 4 9 Car Car Car 120.886
4 9 12 Car Car Car 119.554
4 9 16 Car Car HC 120.221
10 5 7 Car Car Car 119.116
5 7 8 Car Car Car 120.001
7 5 10 Car Car Car 119.116
5 10 13 Car Car Car 119.554
5 10 17 Car Car HC 120.221
11 6 8 C3 Car Car 120.001
6 8 15 Car Car HC 120.002
8 6 11 Car Car C3 120.001
6 11 18 Car C3 HC 90.001
6 11 19 Car C3 HC 179.974
6 11 20 Car C3 HC 89.999
16 9 12 HC Car Car 120.225
9 12 13 Car Car Car 119.560
9 12 21 Car Car HC 120.215
12 9 16 Car Car HC 120.225
17 10 13 HC Car Car 120.225
13 10 17 Car Car HC 120.225
19 11 18 HC C3 HC 90.000
20 11 18 HC C3 HC 179.974
18 11 19 HC C3 HC 90.000
20 11 19 HC C3 HC 90.000
18 11 20 HC C3 HC 179.974
19 11 20 HC C3 HC 90.000
21 12 13 HC Car Car 120.225
13 12 21 Car Car HC 120.225
TORSION ANGLES
6 3 4 5 0.026
6 3 4 9 179.974
14 3 4 5 179.974
14 3 4 9 0.026
4 3 6 8 0.026
4 3 6 11 179.974
14 3 6 8 179.974
14 3 6 11 0.026
3 4 5 7 0.026
3 4 5 10 179.974
9 4 5 7 179.974
9 4 5 10 0.026
3 4 9 12 179.974
3 4 9 16 0.026
5 4 9 12 0.026
5 4 9 16 179.974
4 5 7 2 179.974
4 5 7 8 0.026
10 5 7 2 0.026
10 5 7 8 179.974
4 5 10 13 0.026
4 5 10 17 179.974
7 5 10 13 179.974
7 5 10 17 0.026
3 6 8 7 0.026
3 6 8 15 179.974
11 6 8 7 179.974
11 6 8 15 0.026
3 6 11 18 179.974
3 6 11 19 0.026
3 6 11 20 0.026
8 6 11 18 0.026
8 6 11 19 179.974
8 6 11 20 179.974
2 7 8 6 179.974
2 7 8 15 0.026
5 7 8 6 0.026
5 7 8 15 179.974
4 9 12 13 0.026
4 9 12 21 179.974
16 9 12 13 179.974
16 9 12 21 0.026
5 10 13 1 179.974
5 10 13 12 0.026
17 10 13 1 0.026
17 10 13 12 179.974
9 12 13 1 179.974
9 12 13 10 0.026
21 12 13 1 0.026
21 12 13 10 179.974
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