|
3,5-Dibromopyridine-N-oxide |
|
|
|
ID: API-45672 CAS:2402-99-5 Supplier:APIchem SMILES:Brc1c[n+]([O-])cc(Br)c1 ChemMol.com FORMULA: C5H3Br2NO
MASS: 252.8914
EXACT MASS: 250.8581377
INTERATOMIC DISTANCES
Br 1 Br 2 O 3 N 4 C 5 C 6
------------------------------------------------------------------
Br 1 0.0000
Br 2 3.4641 0.0000
O 3 3.4641 3.4641 0.0000
N 4 2.6458 2.6457 1.0000 0.0000
C 5 1.7320 3.0000 1.7321 1.0001 0.0000
C 6 1.0000 2.6458 2.6458 1.7321 1.0000 0.0000
C 7 3.0000 1.7320 1.7320 1.0000 1.7321 2.0000
C 8 1.7321 1.7320 3.0000 2.0000 1.7321 1.0001
C 9 2.6458 1.0000 2.6457 1.7320 2.0000 1.7321
H 10 1.8397 3.6200 1.8397 1.4158 0.6200 1.4158
H 11 3.6200 1.8397 1.8396 1.4157 2.2901 2.6200
H 12 1.8397 1.8396 3.6200 2.6200 2.2901 1.4158
C 7 C 8 C 9 H 10 H 11 H 12
------------------------------------------------------------------
C 7 0.0000
C 8 1.7320 0.0000
C 9 1.0000 1.0000 0.0000
H 10 2.2901 2.2901 2.6200 0.0000
H 11 0.6200 2.2900 1.4158 2.8059 0.0000
H 12 2.2901 0.6200 1.4158 2.8059 2.8059 0.0000
ATOMIC CHARGES
Br 1 -0.0440996291
Br 2 -0.0440996291
O 3 -0.6197270615
N 4 -0.1753326755
C 5 0.1968110238
C 6 0.0836595036
C 7 0.1968110238
C 8 -0.0222639786
C 9 0.0836595036
H 10 0.1401200730
H 11 0.1401200730
H 12 0.0643417732
BOND ANGLES
7 4 5 Car Nar Car 120.001
4 5 6 Nar Car Car 119.998
4 5 10 Nar Car HC 120.000
5 4 7 Car Nar Car 120.001
4 7 9 Nar Car Car 120.001
4 7 11 Nar Car HC 119.998
10 5 6 HC Car Car 120.002
5 6 8 Car Car Car 119.998
6 5 10 Car Car HC 120.002
11 7 9 HC Car Car 120.002
9 7 11 Car Car HC 120.002
12 8 9 HC Car Car 120.001
9 8 12 Car Car HC 120.001
TORSION ANGLES
3 4 5 6 179.974
3 4 5 10 0.026
7 4 5 6 0.026
7 4 5 10 179.974
3 4 7 9 179.974
3 4 7 11 0.026
5 4 7 9 0.026
5 4 7 11 179.974
4 5 6 1 179.974
4 5 6 8 0.026
10 5 6 1 0.026
10 5 6 8 179.974
1 6 8 9 179.974
1 6 8 12 0.026
5 6 8 9 0.026
5 6 8 12 179.974
4 7 9 2 179.974
4 7 9 8 0.026
11 7 9 2 0.026
11 7 9 8 179.974
6 8 9 2 179.974
6 8 9 7 0.026
12 8 9 2 0.026
12 8 9 7 179.974
|