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N-(4-Bromo-2-nitrophenyl)acetamide |
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ID: API-42749 CAS:881-50-5 Supplier:APIchem SMILES:Brc1cc([N+](=O)[O-])c(NC(=O)C)cc1 ChemMol.com FORMULA: C8H7BrN2O3
MASS: 259.0568
EXACT MASS: 257.9640041
INTERATOMIC DISTANCES
Br 1 O 2 O 3 O 4 N 5 N 6
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Br 1 0.0000
O 2 4.3589 0.0000
O 3 3.6056 4.5826 0.0000
O 4 4.3589 3.4641 1.7320 0.0000
N 5 4.0000 1.7320 3.0000 1.7321 0.0000
N 6 3.4641 3.6055 1.0000 1.0000 2.0000 0.0000
C 7 3.0000 2.0000 2.6458 2.0000 1.0000 1.7321
C 8 2.6458 3.0000 1.7320 1.7320 1.7321 1.0000
C 9 2.6457 1.7320 3.4641 3.0000 1.7320 2.6458
C 10 1.7321 3.6056 2.0000 2.6457 2.6458 1.7320
C 11 1.7320 2.6457 3.6055 3.6056 2.6457 3.0000
C 12 1.0000 3.4641 3.0000 3.4641 3.0000 2.6458
C 13 4.5826 1.0000 4.0000 2.6458 1.0000 3.0000
C 14 5.5678 1.7320 4.5826 3.0000 1.7320 3.6056
H 15 3.1407 1.2347 4.0130 3.3533 1.8396 3.1408
H 16 1.8397 4.2100 1.7732 2.8292 3.1408 1.8397
H 17 4.3433 2.2901 2.7430 1.2347 0.6201 1.7732
H 18 1.8396 2.8292 4.2100 4.2100 3.1407 3.6200
H 19 5.6972 1.5200 5.0675 3.5505 2.1114 4.0751
H 20 6.1810 2.2901 5.0104 3.3533 2.2901 4.0601
H 21 5.5055 2.1114 4.1339 2.4825 1.5200 3.1879
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.0001 0.0000
C 9 1.0000 1.7321 0.0000
C 10 1.7321 1.0000 2.0000 0.0000
C 11 1.7320 2.0000 1.0000 1.7321 0.0000
C 12 2.0000 1.7321 1.7320 1.0001 1.0000 0.0000
C 13 1.7320 2.6458 2.0000 3.4641 3.0000 3.6055
C 14 2.6457 3.4641 3.0000 4.3589 4.0000 4.5826
H 15 1.4157 2.2901 0.6200 2.6200 1.4158 2.2900
H 16 2.2901 1.4158 2.6200 0.6200 2.2901 1.4158
H 17 1.4158 1.8397 2.2901 2.8292 3.1408 3.3533
H 18 2.2900 2.6200 1.4158 2.2901 0.6200 1.4157
H 19 2.9083 3.8121 3.0634 4.6403 4.0478 4.7390
H 20 3.2380 4.0131 3.6200 4.9340 4.6200 5.1927
H 21 2.5121 3.1995 3.0634 4.1517 4.0478 4.5067
C 13 C 14 H 15 H 16 H 17 H 18
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C 13 0.0000
C 14 1.0000 0.0000
H 15 1.7732 2.7431 0.0000
H 16 4.0130 4.8708 3.2400 0.0000
H 17 1.4158 1.8397 2.4522 3.2380 0.0000
H 18 3.3533 4.3433 1.6200 2.8059 3.6739 0.0000
H 19 1.1766 0.6200 2.6913 5.1887 2.3470 4.3108
H 20 1.6200 0.6200 3.3533 5.4271 2.2901 4.9591
H 21 1.1766 0.6200 2.9282 4.6147 1.4245 4.4626
H 19 H 20 H 21
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H 19 0.0000
H 20 0.8768 0.0000
H 21 1.2400 0.8768 0.0000
ATOMIC CHARGES
Br 1 -0.0500711010
O 2 -0.2757742999
O 3 -0.5759887586
O 4 0.0415043773
N 5 -0.2803901822
N 6 0.0815680850
C 7 0.1115552944
C 8 0.2951263851
C 9 -0.0327907474
C 10 0.0314634293
C 11 -0.0455785500
C 12 0.0244121882
C 13 0.2142505787
C 14 0.0124792214
H 15 0.0638555924
H 16 0.0697009491
H 17 0.1549891355
H 18 0.0629177807
H 19 0.0322568740
H 20 0.0322568740
H 21 0.0322568740
BOND ANGLES
13 5 7 C2 Nam Car 120.001
5 7 8 Nam Car Car 119.998
5 7 9 Nam Car Car 120.001
17 5 7 HC Nam Car 119.997
5 7 8 Nam Car Car 119.998
5 7 9 Nam Car Car 120.001
7 5 13 Car Nam C2 120.001
5 13 14 Nam C2 C3 120.001
17 5 13 HC Nam C2 120.002
5 13 14 Nam C2 C3 120.001
7 5 17 Car Nam HC 119.997
13 5 17 C2 Nam HC 120.002
9 7 8 Car Car Car 120.001
7 8 10 Car Car Car 119.998
8 7 9 Car Car Car 120.001
7 9 11 Car Car Car 120.001
7 9 15 Car Car HC 119.998
15 9 11 HC Car Car 120.002
9 11 12 Car Car Car 120.001
9 11 18 Car Car HC 120.002
11 9 15 Car Car HC 120.002
16 10 12 HC Car Car 120.000
12 10 16 Car Car HC 120.000
18 11 12 HC Car Car 119.998
12 11 18 Car Car HC 119.998
20 14 19 HC C3 HC 90.000
21 14 19 HC C3 HC 179.974
19 14 20 HC C3 HC 90.000
21 14 20 HC C3 HC 90.000
19 14 21 HC C3 HC 179.974
20 14 21 HC C3 HC 90.000
TORSION ANGLES
13 5 7 8 179.974
13 5 7 9 0.026
17 5 7 8 0.026
17 5 7 9 179.974
7 5 13 2 0.026
7 5 13 14 179.974
17 5 13 2 179.974
17 5 13 14 0.026
3 6 8 7 179.974
3 6 8 10 0.026
4 6 8 7 0.026
4 6 8 10 179.974
5 7 8 6 0.026
5 7 8 10 179.974
9 7 8 6 179.974
9 7 8 10 0.026
5 7 9 11 179.974
5 7 9 15 0.026
8 7 9 11 0.026
8 7 9 15 179.974
6 8 10 12 179.974
6 8 10 16 0.026
7 8 10 12 0.026
7 8 10 16 179.974
7 9 11 12 0.026
7 9 11 18 179.974
15 9 11 12 179.974
15 9 11 18 0.026
8 10 12 1 179.974
8 10 12 11 0.026
16 10 12 1 0.026
16 10 12 11 179.974
9 11 12 1 179.974
9 11 12 10 0.026
18 11 12 1 0.026
18 11 12 10 179.974
2 13 14 19 0.026
2 13 14 20 180.000
2 13 14 21 179.974
5 13 14 19 179.974
5 13 14 20 180.000
5 13 14 21 0.026
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