|
2-Amino-5-bromo-3-nitropyridine |
|
|
|
ID: B184496 CAS:6945-68-2 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(cnc(c(c1)[N+](=O)[O-])N)Br FORMULA: C5H4BrN3O2
MASS: 218.0082
EXACT MASS: 216.9486884
INTERATOMIC DISTANCES
C 1 C 2 N 3 C 4 C 5 C 6
------------------------------------------------------------------
C 1 0.0000
C 2 0.7440 0.0000
N 3 1.2872 0.7433 0.0000
C 4 1.4877 1.2896 0.7449 0.0000
C 5 1.2856 1.4881 1.2903 0.7472 0.0000
C 6 0.7408 1.2868 1.4863 1.2891 0.7419 0.0000
N 7 2.2305 1.9688 1.2899 0.7428 1.2909 1.9677
Br 8 0.7428 1.2867 1.9655 2.2305 1.9639 1.2848
N 9 1.9643 2.2310 1.9693 1.2903 0.7429 1.2866
O 10 2.5741 2.6837 2.2357 1.4909 1.2885 1.9662
O 11 2.2284 2.6817 2.5782 1.9706 1.2879 1.4876
N 7 Br 8 N 9 O 10 O 11
-------------------------------------------------------
N 7 0.0000
Br 8 2.9733 0.0000
N 9 1.4905 2.5714 0.0000
O 10 1.2946 3.2378 0.7428 0.0000
O 11 2.2344 2.6768 0.7439 1.2853 0.0000
ATOMIC CHARGES
C 1 0.0599251825
C 2 0.1074579022
N 3 -0.2203127605
C 4 0.2396151720
C 5 0.3247651725
C 6 0.0866509707
N 7 -0.1005664113
Br 8 -0.0471734264
N 9 0.0839890255
O 10 -0.5759295421
O 11 0.0415787149
BOND ANGLES
7 4 5 Npl Car Car 120.070
4 5 6 Car Car Car 119.915
4 5 9 Car Car Ntr 119.970
9 5 6 Ntr Car Car 120.115
5 6 1 Car Car Car 120.243
2 1 8 Car Car Br 119.852
8 1 2 Br Car Car 119.852
1 2 3 Car Car Nar 119.874
5 4 7 Car Car Npl 120.070
6 5 9 Car Car Ntr 120.115
5 9 10 Car Ntr O- 120.295
5 9 11 Car Ntr O2 120.046
11 9 10 O2 Ntr O- 119.659
10 9 11 O- Ntr O2 119.659
TORSION ANGLES
2 3 4 5 0.026
2 3 4 7 179.974
3 4 5 6 0.026
3 4 5 9 179.974
7 4 5 6 179.974
7 4 5 9 0.026
1 2 3 4 0.026
4 5 6 1 0.026
9 5 6 1 179.974
5 6 1 8 179.974
5 6 1 2 0.026
6 1 2 3 0.026
8 1 2 3 179.974
4 5 9 10 0.026
4 5 9 11 179.974
6 5 9 10 179.974
6 5 9 11 0.026
|