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4-Amino-N-methylphthalimide |
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ID: API-45519 CAS:2307-00-8 Supplier:APIchem SMILES:O=C1N(C(=O)c2c1cc(N)cc2)C ChemMol.com FORMULA: C9H8N2O2
MASS: 176.1720
EXACT MASS: 176.0585775
INTERATOMIC DISTANCES
O 1 O 2 N 3 N 4 C 5 C 6
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O 1 0.0000
O 2 3.5104 0.0000
N 3 1.7763 1.7763 0.0000
N 4 3.9283 4.7384 4.2473 0.0000
C 5 1.7763 2.5818 1.6094 2.6458 0.0000
C 6 2.5818 1.7763 1.6094 3.0000 1.0000 0.0000
C 7 1.0000 2.5787 0.9940 3.5497 0.9941 1.6117
C 8 2.5787 1.0000 0.9940 3.9773 1.6117 0.9941
C 9 2.2532 3.4782 2.5961 1.7321 1.0000 1.7320
C 10 3.4782 2.2532 2.5961 2.6458 1.7320 1.0000
C 11 3.2418 3.7443 3.2999 1.0001 1.7320 2.0000
C 12 3.7443 3.2418 3.2999 1.7321 2.0000 1.7320
C 13 2.1682 2.1682 1.0000 5.2245 2.5787 2.5787
H 14 2.1272 3.9873 2.8921 1.8397 1.4158 2.2901
H 15 3.9873 2.1272 2.8921 3.1408 2.2901 1.4158
H 16 4.3603 3.6504 3.8842 1.8397 2.6200 2.2901
H 17 2.6948 1.7056 1.1766 5.3777 2.7666 2.5326
H 18 2.5814 2.5814 1.6200 5.8342 3.1892 3.1892
H 19 1.7056 2.6948 1.1766 5.1420 2.5326 2.7666
H 20 4.5192 5.0267 4.7156 0.6200 3.1408 3.3533
H 21 3.8574 5.1238 4.4344 0.6200 2.8292 3.3533
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.6094 0.0000
C 9 1.8227 2.5575 0.0000
C 10 2.5575 1.8227 2.0000 0.0000
C 11 2.6955 2.9791 1.0000 1.7320 0.0000
C 12 2.9791 2.6955 1.7320 1.0000 1.0000 0.0000
C 13 1.7763 1.7763 3.5400 3.5400 4.2910 4.2910
H 14 1.9872 3.0271 0.6200 2.6200 1.4158 2.2901
H 15 3.0271 1.9872 2.6200 0.6200 2.2901 1.4158
H 16 3.5979 3.2152 2.2901 1.4158 1.4158 0.6201
H 17 2.1302 1.5943 3.7624 3.4170 4.4065 4.2635
H 18 2.3459 2.3459 4.1384 4.1384 4.9073 4.9073
H 19 1.5943 2.1302 3.4170 3.7624 4.2635 4.4065
H 20 4.0828 4.3463 2.2901 2.8292 1.4158 1.8397
H 21 3.6369 4.2943 1.8397 3.1408 1.4158 2.2901
C 13 H 14 H 15 H 16 H 17 H 18
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C 13 0.0000
H 14 3.7624 0.0000
H 15 3.7624 3.2400 0.0000
H 16 4.8667 2.8059 1.6200 0.0000
H 17 0.6200 4.0681 3.5400 4.8026 0.0000
H 18 0.6200 4.3302 4.3302 5.4790 0.8768 0.0000
H 19 0.6200 3.5400 4.0681 5.0073 1.2400 0.8768
H 20 5.7067 2.4522 3.2380 1.7320 5.8143 6.3226
H 21 5.3777 1.7321 3.6739 2.4522 5.5958 5.9718
H 19 H 20 H 21
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H 19 0.0000
H 20 5.6652 0.0000
H 21 5.2245 1.0739 0.0000
ATOMIC CHARGES
O 1 -0.2695392922
O 2 -0.2695401028
N 3 -0.2372258737
N 4 -0.3579424714
C 5 0.0511295584
C 6 0.0495121691
C 7 0.2536368974
C 8 0.2535800575
C 9 -0.0281843228
C 10 -0.0471483885
C 11 0.0252986296
C 12 -0.0402946814
C 13 0.0114552998
H 14 0.0643580597
H 15 0.0625807420
H 16 0.0636085548
H 17 0.0433564433
H 18 0.0433564433
H 19 0.0433564433
H 20 0.1423229175
H 21 0.1423229175
BOND ANGLES
8 3 7 C2 Nam C2 108.098
13 3 7 C3 Nam C2 125.951
7 3 8 C2 Nam C2 108.098
13 3 8 C3 Nam C2 125.951
7 3 13 C2 Nam C3 125.951
3 13 17 Nam C3 HC 90.000
3 13 18 Nam C3 HC 179.974
3 13 19 Nam C3 HC 90.000
8 3 13 C2 Nam C3 125.951
3 13 17 Nam C3 HC 90.000
3 13 18 Nam C3 HC 179.974
3 13 19 Nam C3 HC 90.000
20 4 11 HC Npl Car 120.000
4 11 12 Npl Car Car 119.998
21 4 11 HC Npl Car 119.998
4 11 12 Npl Car Car 119.998
11 4 20 Car Npl HC 120.000
21 4 20 HC Npl HC 120.002
11 4 21 Car Npl HC 119.998
20 4 21 HC Npl HC 120.002
7 5 6 C2 Car Car 107.850
5 6 8 Car Car C2 107.850
5 6 10 Car Car Car 120.001
9 5 6 Car Car Car 120.001
5 6 8 Car Car C2 107.850
5 6 10 Car Car Car 120.001
6 5 7 Car Car C2 107.850
9 5 7 Car Car C2 132.149
6 5 9 Car Car Car 120.001
5 9 11 Car Car Car 119.999
5 9 14 Car Car HC 120.001
7 5 9 C2 Car Car 132.149
5 9 11 Car Car Car 119.999
5 9 14 Car Car HC 120.001
10 6 8 Car Car C2 132.149
8 6 10 C2 Car Car 132.149
6 10 12 Car Car Car 119.999
6 10 15 Car Car HC 120.001
14 9 11 HC Car Car 120.001
9 11 12 Car Car Car 120.001
11 9 14 Car Car HC 120.001
15 10 12 HC Car Car 120.001
10 12 16 Car Car HC 120.002
12 10 15 Car Car HC 120.001
18 13 17 HC C3 HC 90.000
19 13 17 HC C3 HC 179.974
17 13 18 HC C3 HC 90.000
19 13 18 HC C3 HC 90.000
17 13 19 HC C3 HC 179.974
18 13 19 HC C3 HC 90.000
TORSION ANGLES
8 3 7 1 179.974
8 3 7 5 0.026
13 3 7 1 0.026
13 3 7 5 179.974
7 3 8 2 179.974
7 3 8 6 0.026
13 3 8 2 0.026
13 3 8 6 179.974
7 3 13 17 179.974
7 3 13 18 180.000
7 3 13 19 0.026
8 3 13 17 0.026
8 3 13 18 180.000
8 3 13 19 179.974
20 4 11 9 179.974
20 4 11 12 0.026
21 4 11 9 0.026
21 4 11 12 179.974
7 5 6 8 0.026
7 5 6 10 179.974
9 5 6 8 179.974
9 5 6 10 0.026
6 5 7 1 179.974
6 5 7 3 0.026
9 5 7 1 0.026
9 5 7 3 179.974
6 5 9 11 0.026
6 5 9 14 179.974
7 5 9 11 179.974
7 5 9 14 0.026
5 6 8 2 179.974
5 6 8 3 0.026
10 6 8 2 0.026
10 6 8 3 179.974
5 6 10 12 0.026
5 6 10 15 179.974
8 6 10 12 179.974
8 6 10 15 0.026
5 9 11 4 179.974
5 9 11 12 0.026
14 9 11 4 0.026
14 9 11 12 179.974
6 10 12 11 0.026
6 10 12 16 179.974
15 10 12 11 179.974
15 10 12 16 0.026
4 11 12 10 179.974
4 11 12 16 0.026
9 11 12 10 0.026
9 11 12 16 179.974
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