|
1-(4-nitrophenyl)piperidine |
|
|
|
ID: BBC/486 CAS:6574-15-8 Supplier:Aronis SMILES:C1CCCN(C1)c1ccc(cc1)[N+](=O)[O-] FORMULA: C11H14N2O2
MASS: 206.2411
EXACT MASS: 206.1055277
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 N 5 C 6
------------------------------------------------------------------
C 1 0.0000
C 2 0.8250 0.0000
C 3 1.4241 0.8208 0.0000
C 4 1.6457 1.4240 0.8208 0.0000
N 5 1.4240 1.6457 1.4241 0.8250 0.0000
C 6 0.8250 1.4314 1.6500 1.4314 0.8250 0.0000
C 7 2.1787 2.4707 2.1772 1.4277 0.8250 1.4277
C 8 2.8496 2.9644 2.4639 1.6431 1.4256 2.1794
C 9 3.5874 3.7700 3.2882 2.4674 2.1782 2.8528
C 10 3.7729 4.1159 3.7697 2.9679 2.4702 2.9685
C 11 3.2887 3.7690 3.5828 2.8493 2.1745 2.4638
C 12 2.4658 2.9648 2.8458 2.1752 1.4218 1.6408
N 13 4.5880 4.9440 4.5862 3.7778 3.2983 3.7764
O 14 5.1464 5.4034 4.9429 4.1221 3.7791 4.3618
O 15 4.9451 5.4045 5.1449 4.3627 3.7788 4.1202
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 0.8240 0.0000
C 9 1.4251 0.8243 0.0000
C 10 1.6452 1.4291 0.8258 0.0000
C 11 1.4215 1.6501 1.4318 0.8292 0.0000
C 12 0.8196 1.4284 1.6505 1.4305 0.8229 0.0000
N 13 2.4733 2.1874 1.4350 0.8281 1.4340 2.1858
O 14 2.9728 2.4790 1.6547 1.4296 2.1869 2.8601
O 15 2.9730 2.8626 2.1889 1.4335 1.6564 2.4793
N 13 O 14 O 15
---------------------------------
N 13 0.0000
O 14 0.8250 0.0000
O 15 0.8250 1.4289 0.0000
ATOMIC CHARGES
C 1 0.0214715220
C 2 0.0035105398
C 3 0.0214715220
C 4 0.0907719325
N 5 -0.3074893683
C 6 0.0907719325
C 7 0.0482457798
C 8 0.0208223186
C 9 0.0765359592
C 10 0.2901407617
C 11 0.0765359592
C 12 0.0208223186
N 13 0.0809151019
O 14 -0.5760073379
O 15 0.0414810586
BOND ANGLES
6 1 2 C3 C3 C3 120.338
1 2 3 C3 C3 C3 119.832
2 1 6 C3 C3 C3 120.338
13 10 11 Ntr Car Car 119.827
10 11 12 Car Car Car 119.958
7 5 6 Car Npl C3 119.831
6 5 7 C3 Npl Car 119.831
5 7 8 Npl Car Car 119.655
15 13 14 O2 Ntr O- 119.999
14 13 15 O- Ntr O2 119.999
11 10 13 Car Car Ntr 119.827
10 13 14 Car Ntr O- 119.729
10 13 15 Car Ntr O2 120.272
TORSION ANGLES
6 1 2 3 0.026
12 7 8 9 0.026
5 7 8 9 179.974
2 1 6 5 0.026
7 8 9 10 0.026
1 2 3 4 0.026
8 9 10 11 0.026
8 9 10 13 179.974
2 3 4 5 0.026
9 10 11 12 0.026
13 10 11 12 179.974
3 4 5 6 0.026
3 4 5 7 179.974
10 11 12 7 0.026
11 12 7 8 0.026
11 12 7 5 179.974
4 5 6 1 0.026
7 5 6 1 179.974
4 5 7 8 0.026
4 5 7 12 179.974
6 5 7 8 179.974
6 5 7 12 0.026
9 10 13 14 0.026
9 10 13 15 179.974
11 10 13 14 179.974
11 10 13 15 0.026
CHIRAL ATOMS
N 5 is chiral: counterclockwise
|