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3-Amino-2-bromo-4,6-dimethylpyridine |
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ID: API-28812 CAS:104829-98-3 Supplier:APIchem SMILES:Brc1nc(cc(c1N)C)C ChemMol.com FORMULA: C7H9BrN2
MASS: 201.0638
EXACT MASS: 199.9949103
INTERATOMIC DISTANCES
Br 1 N 2 N 3 C 4 C 5 C 6
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Br 1 0.0000
N 2 1.7320 0.0000
N 3 2.0000 2.6458 0.0000
C 4 2.6458 2.0000 1.7320 0.0000
C 5 1.7321 1.7321 1.0000 1.0000 0.0000
C 6 3.0000 1.7321 2.6457 1.0000 1.7320 0.0000
C 7 2.6458 1.0001 3.0000 1.7320 2.0000 1.0000
C 8 3.4641 3.0000 2.0000 1.0000 1.7320 1.7320
C 9 1.0000 1.0000 1.7321 1.7321 1.0001 2.0000
C 10 3.4641 1.7321 4.0000 2.6457 3.0000 1.7320
H 11 3.6200 2.2901 3.1407 1.4158 2.2900 0.6200
H 12 3.1995 3.0634 1.4955 1.1766 1.5200 2.1114
H 13 4.0130 3.6200 2.3715 1.6199 2.2900 2.2900
H 14 3.8121 3.0634 2.5557 1.1766 2.1114 1.5200
H 15 3.8121 2.1115 4.0478 2.5121 3.0634 1.5200
H 16 4.0131 2.2901 4.6200 3.2380 3.6200 2.2901
H 17 3.1995 1.5201 4.0478 2.9083 3.0634 2.1114
H 18 1.7732 2.8292 0.6201 2.2901 1.4158 3.1408
H 19 2.6200 3.1408 0.6200 1.8397 1.4158 2.8292
C 7 C 8 C 9 C 10 H 11 H 12
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C 7 0.0000
C 8 2.6457 0.0000
C 9 1.7321 2.6458 0.0000
C 10 1.0000 3.4641 2.6458 0.0000
H 11 1.4157 1.8397 2.6200 1.8396 0.0000
H 12 2.9083 0.6200 2.5121 3.8121 2.3470 0.0000
H 13 3.2379 0.6200 3.2380 4.0130 2.2901 0.8768
H 14 2.5121 0.6200 2.9083 3.1995 1.4245 1.2399
H 15 1.1766 3.1995 2.9083 0.6200 1.4244 3.6267
H 16 1.6200 4.0130 3.2380 0.6200 2.2900 4.3934
H 17 1.1766 3.8121 2.5121 0.6200 2.3470 4.0840
H 18 3.3533 2.6200 1.8397 4.3433 3.6739 2.1060
H 19 3.3533 1.7732 2.2901 4.3433 3.2380 1.1752
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 0.8768 0.0000
H 15 3.6980 2.8441 0.0000
H 16 4.5379 3.6980 0.8768 0.0000
H 17 4.3934 3.6267 1.2400 0.8768 0.0000
H 18 2.9788 3.1721 4.4626 4.9592 4.3108 0.0000
H 19 2.0000 2.3825 4.3108 4.9591 4.4626 1.0739
H 19
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H 19 0.0000
ATOMIC CHARGES
Br 1 -0.0267630196
N 2 -0.2432709231
N 3 -0.3557115126
C 4 -0.0255416746
C 5 0.0603405134
C 6 -0.0359298676
C 7 0.0398603854
C 8 -0.0378321331
C 9 0.1273103865
C 10 -0.0223091446
H 11 0.0638555405
H 12 0.0278125180
H 13 0.0278125180
H 14 0.0278125180
H 15 0.0292492712
H 16 0.0292492712
H 17 0.0292492712
H 18 0.1424030409
H 19 0.1424030409
BOND ANGLES
9 2 7 Car Nar Car 119.998
2 7 10 Nar Car C3 119.998
7 2 9 Car Nar Car 119.998
18 3 5 HC Npl Car 119.997
3 5 9 Npl Car Car 119.998
19 3 5 HC Npl Car 120.002
3 5 9 Npl Car Car 119.998
5 3 18 Car Npl HC 119.997
19 3 18 HC Npl HC 120.001
5 3 19 Car Npl HC 120.002
18 3 19 HC Npl HC 120.001
6 4 5 Car Car Car 120.001
4 5 9 Car Car Car 120.001
8 4 5 C3 Car Car 119.999
4 5 9 Car Car Car 120.001
5 4 6 Car Car Car 120.001
4 6 7 Car Car Car 120.001
4 6 11 Car Car HC 120.002
8 4 6 C3 Car Car 120.001
4 6 7 Car Car Car 120.001
4 6 11 Car Car HC 120.002
5 4 8 Car Car C3 119.999
4 8 12 Car C3 HC 89.999
4 8 13 Car C3 HC 179.974
4 8 14 Car C3 HC 90.001
6 4 8 Car Car C3 120.001
4 8 12 Car C3 HC 89.999
4 8 13 Car C3 HC 179.974
4 8 14 Car C3 HC 90.001
11 6 7 HC Car Car 119.998
6 7 10 Car Car C3 120.001
7 6 11 Car Car HC 119.998
13 8 12 HC C3 HC 90.000
14 8 12 HC C3 HC 179.974
12 8 13 HC C3 HC 90.000
14 8 13 HC C3 HC 90.000
12 8 14 HC C3 HC 179.974
13 8 14 HC C3 HC 90.000
16 10 15 HC C3 HC 90.000
17 10 15 HC C3 HC 179.974
15 10 16 HC C3 HC 90.000
17 10 16 HC C3 HC 90.000
15 10 17 HC C3 HC 179.974
16 10 17 HC C3 HC 90.000
TORSION ANGLES
9 2 7 6 0.026
9 2 7 10 179.974
7 2 9 1 179.974
7 2 9 5 0.026
18 3 5 4 179.974
18 3 5 9 0.026
19 3 5 4 0.026
19 3 5 9 179.974
6 4 5 3 179.974
6 4 5 9 0.026
8 4 5 3 0.026
8 4 5 9 179.974
5 4 6 7 0.026
5 4 6 11 179.974
8 4 6 7 179.974
8 4 6 11 0.026
5 4 8 12 0.026
5 4 8 13 0.026
5 4 8 14 179.974
6 4 8 12 179.974
6 4 8 13 179.974
6 4 8 14 0.026
3 5 9 1 0.026
3 5 9 2 179.974
4 5 9 1 179.974
4 5 9 2 0.026
4 6 7 2 0.026
4 6 7 10 179.974
11 6 7 2 179.974
11 6 7 10 0.026
2 7 10 15 179.974
2 7 10 16 180.000
2 7 10 17 0.026
6 7 10 15 0.026
6 7 10 16 180.000
6 7 10 17 179.974
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