|
6-Methylpyridine-2-carbonitrile |
|
|
|
ID: API-44387 CAS:1620-75-3 Supplier:APIchem SMILES:n1c(cccc1C#N)C ChemMol.com FORMULA: C7H6N2
MASS: 118.1359
EXACT MASS: 118.0530982
INTERATOMIC DISTANCES
N 1 N 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
N 1 0.0000
N 2 2.6458 0.0000
C 3 1.0000 3.6055 0.0000
C 4 1.7320 4.0000 1.0000 0.0000
C 5 1.7320 4.3589 1.0000 1.7320 0.0000
C 6 2.0000 3.6056 1.7320 1.0000 2.6457 0.0000
C 7 1.7321 2.6457 2.0000 1.7321 3.0000 1.0001
C 8 1.0001 2.0000 1.7321 2.0000 2.6458 1.7321
C 9 1.7321 1.0000 2.6458 3.0000 3.4641 2.6458
H 10 2.2900 4.6200 1.4158 0.6200 1.8397 1.4157
H 11 1.5200 4.0203 1.1766 2.1114 0.6200 2.9083
H 12 2.2901 4.8708 1.6200 2.2901 0.6201 3.2380
H 13 2.1114 4.7545 1.1766 1.5200 0.6200 2.5121
H 14 2.6200 4.0601 2.2901 1.4158 3.1407 0.6200
H 15 2.2901 2.6008 2.6200 2.2901 3.6200 1.4158
C 7 C 8 C 9 H 10 H 11 H 12
------------------------------------------------------------------
C 7 0.0000
C 8 1.0000 0.0000
C 9 1.7320 1.0000 0.0000
H 10 2.2901 2.6200 3.6200 0.0000
H 11 3.0634 2.5121 3.1995 2.3470 0.0000
H 12 3.6201 3.2380 4.0131 2.2901 0.8769 0.0000
H 13 3.0634 2.9083 3.8121 1.4245 1.2399 0.8768
H 14 1.4158 2.2901 3.1408 1.6199 3.4624 3.7058
H 15 0.6200 1.4158 1.8397 2.8059 3.6727 4.2400
H 13 H 14 H 15
---------------------------------
H 13 0.0000
H 14 2.9170 0.0000
H 15 3.6727 1.6200 0.0000
ATOMIC CHARGES
N 1 -0.2415395650
N 2 -0.1892787989
C 3 0.0396942577
C 4 -0.0405792846
C 5 -0.0223139759
C 6 -0.0573886435
C 7 -0.0257655720
C 8 0.1403157305
C 9 0.1190932833
H 10 0.0635348050
H 11 0.0292492159
H 12 0.0292492159
H 13 0.0292492159
H 14 0.0618965742
H 15 0.0645835416
BOND ANGLES
8 1 3 Car Nar Car 120.001
1 3 4 Nar Car Car 120.001
1 3 5 Nar Car C3 119.999
3 1 8 Car Nar Car 120.001
1 8 9 Nar Car C1 120.001
5 3 4 C3 Car Car 120.001
3 4 6 Car Car Car 120.001
3 4 10 Car Car HC 120.002
4 3 5 Car Car C3 120.001
3 5 11 Car C3 HC 89.999
3 5 12 Car C3 HC 179.974
3 5 13 Car C3 HC 90.001
10 4 6 HC Car Car 119.998
4 6 7 Car Car Car 120.001
4 6 14 Car Car HC 120.001
6 4 10 Car Car HC 119.998
12 5 11 HC C3 HC 90.005
13 5 11 HC C3 HC 179.974
11 5 12 HC C3 HC 90.005
13 5 12 HC C3 HC 89.995
11 5 13 HC C3 HC 179.974
12 5 13 HC C3 HC 89.995
14 6 7 HC Car Car 119.998
6 7 8 Car Car Car 119.998
6 7 15 Car Car HC 120.000
7 6 14 Car Car HC 119.998
15 7 8 HC Car Car 120.002
7 8 9 Car Car C1 120.001
8 7 15 Car Car HC 120.002
TORSION ANGLES
8 1 3 4 0.026
8 1 3 5 179.974
3 1 8 7 0.026
3 1 8 9 179.974
1 3 4 6 0.026
1 3 4 10 179.974
5 3 4 6 179.974
5 3 4 10 0.026
1 3 5 11 0.026
1 3 5 12 179.974
1 3 5 13 179.974
4 3 5 11 179.974
4 3 5 12 0.026
4 3 5 13 0.026
3 4 6 7 0.026
3 4 6 14 179.974
10 4 6 7 179.974
10 4 6 14 0.026
4 6 7 8 0.026
4 6 7 15 179.974
14 6 7 8 179.974
14 6 7 15 0.026
6 7 8 1 0.026
6 7 8 9 179.974
15 7 8 1 179.974
15 7 8 9 0.026
1 8 9 2 180.000
7 8 9 2 180.000
|