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Dimethyl 2,5-pyridinedicarboxylate |
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ID: API-42752 CAS:881-86-7 Supplier:APIchem SMILES:O(C(=O)c1ccc(nc1)C(=O)OC)C ChemMol.com FORMULA: C9H9NO4
MASS: 195.1721
EXACT MASS: 195.0531578
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 N 5 C 6
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O 1 0.0000
O 2 5.2915 0.0000
O 3 1.7320 5.0001 0.0000
O 4 5.0001 1.7320 5.2916 0.0000
N 5 3.0000 2.6458 3.4641 2.0000 0.0000
C 6 1.7321 3.6055 1.7321 3.6056 1.7320 0.0000
C 7 3.6055 1.7321 3.6056 1.7321 1.0000 2.0000
C 8 2.6458 3.0000 2.0000 3.4641 2.0000 1.0000
C 9 3.4641 2.0000 3.0000 2.6458 1.7320 1.7320
C 10 2.0000 3.4641 2.6458 3.0000 1.0000 1.0000
C 11 1.0000 4.5826 1.0000 4.5827 2.6458 1.0001
C 12 4.5826 1.0000 4.5827 1.0000 1.7321 3.0000
C 13 1.0000 6.2450 2.0000 6.0000 4.0000 2.6458
C 14 6.2450 1.0000 6.0000 2.0000 3.4641 4.5826
H 15 2.8292 3.3533 1.7733 4.0131 2.6200 1.4158
H 16 4.0131 1.7732 3.3533 2.8292 2.2901 2.2901
H 17 1.7732 4.0131 2.8292 3.3533 1.4158 1.4158
H 18 1.1766 6.4446 2.5557 6.0320 4.0478 2.9083
H 19 1.6199 6.8428 2.3715 6.6200 4.6200 3.2380
H 20 1.1766 6.1022 1.4955 6.0320 4.0477 2.5121
H 21 6.4446 1.1766 6.0320 2.5557 3.8121 4.7390
H 22 6.8428 1.6199 6.6200 2.3715 4.0130 5.1927
H 23 6.1022 1.1766 6.0320 1.4955 3.1995 4.5067
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.7320 0.0000
C 9 1.0000 1.0000 0.0000
C 10 1.7320 1.7320 2.0000 0.0000
C 11 3.0000 1.7321 2.6458 1.7321 0.0000
C 12 1.0001 2.6458 1.7321 2.6458 4.0001 0.0000
C 13 4.5826 3.4641 4.3589 3.0000 1.7320 5.5678
C 14 2.6458 4.0000 3.0000 4.3589 5.5678 1.7320
H 15 2.2901 0.6200 1.4158 2.2901 1.8397 3.1408
H 16 1.4158 1.4158 0.6201 2.6200 3.1409 1.8397
H 17 2.2901 2.2901 2.6200 0.6201 1.8397 3.1409
H 18 4.7390 3.8121 4.6402 3.0634 2.1114 5.6973
H 19 5.1927 4.0130 4.9339 3.6200 2.2900 6.1810
H 20 4.5067 3.1995 4.1517 3.0634 1.5200 5.5055
H 21 2.9083 4.0478 3.0634 4.6402 5.6973 2.1114
H 22 3.2380 4.6200 3.6200 4.9339 6.1810 2.2900
H 23 2.5121 4.0477 3.0634 4.1517 5.5055 1.5200
C 13 C 14 H 15 H 16 H 17 H 18
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C 13 0.0000
C 14 7.2111 0.0000
H 15 3.5191 4.3433 0.0000
H 16 4.8708 2.7430 1.6200 0.0000
H 17 2.7430 4.8708 2.8059 3.2401 0.0000
H 18 0.6200 7.3846 3.9474 5.1887 2.6913 0.0000
H 19 0.6200 7.8143 4.0130 5.4271 3.3532 0.8768
H 20 0.6200 7.0878 3.1552 4.6147 2.9282 1.2399
H 21 7.3846 0.6200 4.3108 2.6913 5.1887 7.6048
H 22 7.8143 0.6200 4.9591 3.3532 5.4271 7.9747
H 23 7.0878 0.6200 4.4626 2.9282 4.6147 7.2111
H 19 H 20 H 21 H 22 H 23
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H 19 0.0000
H 20 0.8768 0.0000
H 21 7.9747 7.2111 0.0000
H 22 8.4200 7.7007 0.8768 0.0000
H 23 7.7007 7.0172 1.2399 0.8768 0.0000
ATOMIC CHARGES
O 1 -0.4644169083
O 2 -0.4633992599
O 3 -0.2449168334
O 4 -0.2432431298
N 5 -0.2476032042
C 6 0.0770644792
C 7 0.1475587431
C 8 -0.0440645988
C 9 -0.0284888369
C 10 0.0424675815
C 11 0.3404021227
C 12 0.3574247834
C 13 0.0819951854
C 14 0.0820436211
H 15 0.0626786137
H 16 0.0641185938
H 17 0.0837887495
H 18 0.0660980683
H 19 0.0660980683
H 20 0.0660980683
H 21 0.0660986977
H 22 0.0660986977
H 23 0.0660986977
BOND ANGLES
13 1 11 C3 O3 C2 119.999
11 1 13 C2 O3 C3 119.999
1 13 18 O3 C3 HC 90.001
1 13 19 O3 C3 HC 179.974
1 13 20 O3 C3 HC 89.999
14 2 12 C3 O3 C2 119.999
12 2 14 C2 O3 C3 119.999
2 14 21 O3 C3 HC 90.001
2 14 22 O3 C3 HC 179.974
2 14 23 O3 C3 HC 89.999
10 5 7 Car Nar Car 119.999
5 7 9 Nar Car Car 120.001
5 7 12 Nar Car C2 120.001
7 5 10 Car Nar Car 119.999
5 10 17 Nar Car HC 120.002
10 6 8 Car Car Car 120.001
6 8 9 Car Car Car 119.999
6 8 15 Car Car HC 120.001
11 6 8 C2 Car Car 120.001
6 8 9 Car Car Car 119.999
6 8 15 Car Car HC 120.001
8 6 10 Car Car Car 120.001
6 10 17 Car Car HC 119.997
11 6 10 C2 Car Car 119.998
6 10 17 Car Car HC 119.997
8 6 11 Car Car C2 120.001
10 6 11 Car Car C2 119.998
12 7 9 C2 Car Car 119.998
7 9 16 Car Car HC 119.997
9 7 12 Car Car C2 119.998
15 8 9 HC Car Car 120.001
8 9 16 Car Car HC 120.002
9 8 15 Car Car HC 120.001
19 13 18 HC C3 HC 90.000
20 13 18 HC C3 HC 179.974
18 13 19 HC C3 HC 90.000
20 13 19 HC C3 HC 90.000
18 13 20 HC C3 HC 179.974
19 13 20 HC C3 HC 90.000
22 14 21 HC C3 HC 90.000
23 14 21 HC C3 HC 179.974
21 14 22 HC C3 HC 90.000
23 14 22 HC C3 HC 90.000
21 14 23 HC C3 HC 179.974
22 14 23 HC C3 HC 90.000
TORSION ANGLES
13 1 11 3 0.026
13 1 11 6 179.974
11 1 13 18 179.974
11 1 13 19 0.026
11 1 13 20 0.026
14 2 12 4 0.026
14 2 12 7 179.974
12 2 14 21 179.974
12 2 14 22 0.026
12 2 14 23 0.026
10 5 7 9 0.026
10 5 7 12 179.974
7 5 10 6 0.026
7 5 10 17 179.974
10 6 8 9 0.026
10 6 8 15 179.974
11 6 8 9 179.974
11 6 8 15 0.026
8 6 10 5 0.026
8 6 10 17 179.974
11 6 10 5 179.974
11 6 10 17 0.026
8 6 11 1 179.974
8 6 11 3 0.026
10 6 11 1 0.026
10 6 11 3 179.974
5 7 9 8 0.026
5 7 9 16 179.974
12 7 9 8 179.974
12 7 9 16 0.026
5 7 12 2 179.974
5 7 12 4 0.026
9 7 12 2 0.026
9 7 12 4 179.974
6 8 9 7 0.026
6 8 9 16 179.974
15 8 9 7 179.974
15 8 9 16 0.026
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