|
5-Bromo-2-cyano-4-methoxypyridine |
|
|
|
ID: 6742 CAS:1256823-07-0 Supplier:SYNCHEM OHG SMILES:c1c(ncc(c1OC)Br)C#N FORMULA: C7H5BrN2O
MASS: 213.0314
EXACT MASS: 211.9585248
INTERATOMIC DISTANCES
C 1 C 2 N 3 C 4 C 5 C 6
------------------------------------------------------------------
C 1 0.0000
C 2 0.8274 0.0000
N 3 1.4308 0.8254 0.0000
C 4 1.6520 1.4313 0.8272 0.0000
C 5 1.4272 1.6525 1.4340 0.8305 0.0000
C 6 0.8228 1.4305 1.6530 1.4328 0.8242 0.0000
O 7 1.4267 2.1840 2.4780 2.1869 1.4278 0.8250
C 8 2.1804 2.8595 2.9782 2.4793 1.6488 1.4289
Br 9 2.1807 2.4775 2.1880 1.4338 0.8250 1.4283
C 10 1.4313 0.8250 1.4296 2.1854 2.4775 2.1836
N 11 2.1878 1.6538 2.1876 2.9814 3.3063 2.9783
O 7 C 8 Br 9 C 10 N 11
-------------------------------------------------------
O 7 0.0000
C 8 0.8250 0.0000
Br 9 1.6485 1.4271 0.0000
C 10 2.8579 3.5966 3.3025 0.0000
N 11 3.5981 4.3683 4.1313 0.8288 0.0000
ATOMIC CHARGES
C 1 0.0670394914
C 2 0.1522105947
N 3 -0.2328002193
C 4 0.1093173627
C 5 0.0876155303
C 6 0.1485430690
O 7 -0.4708065552
C 8 0.2524928253
Br 9 -0.0442141589
C 10 0.1198595408
N 11 -0.1892574810
BOND ANGLES
9 5 6 Br Car Car 120.014
5 6 1 Car Car Car 120.120
5 6 7 Car Car O3 119.936
7 6 1 O3 Car Car 119.944
6 1 2 Car Car Car 120.194
1 6 7 Car Car O3 119.944
6 7 8 Car O3 C3 120.004
6 5 9 Car Car Br 120.014
3 2 10 Nar Car C1 120.041
2 10 11 Car C1 N1 179.873
10 2 3 C1 Car Nar 120.041
2 3 4 Car Nar Car 120.016
TORSION ANGLES
9 5 6 1 179.974
9 5 6 7 0.026
4 5 6 1 0.026
4 5 6 7 179.974
5 6 1 2 0.026
7 6 1 2 179.974
6 1 2 10 179.974
6 1 2 3 0.026
5 6 7 8 0.026
1 6 7 8 179.974
2 3 4 5 0.026
1 2 10 11 0.026
3 2 10 11 179.974
3 4 5 6 0.026
3 4 5 9 179.974
1 2 3 4 0.026
10 2 3 4 179.974
|