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6-Nitrobicyclo[2.2.1]hept-2-ene |
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ID: API-42710 CAS:874-44-2 Supplier:APIchem SMILES:[O-][N+](=O)C1C2CC(C1)C=C2 ChemMol.com FORMULA: C7H9NO2
MASS: 139.1519
EXACT MASS: 139.0633285
INTERATOMIC DISTANCES
O 1 O 2 N 3 C 4 C 5 C 6
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O 1 0.0000
O 2 1.7320 0.0000
N 3 1.0000 1.0000 0.0000
C 4 3.7003 2.9653 2.7979 0.0000
C 5 4.5300 3.9525 3.6956 1.0001 0.0000
C 6 1.7320 1.7320 1.0000 2.0000 2.7980 0.0000
C 7 4.8541 4.6914 4.1968 2.0063 1.2280 3.2043
C 8 2.2128 2.7104 1.8478 2.2361 2.7229 1.0001
C 9 5.0081 3.6568 4.0089 1.9829 2.3345 3.5723
C 10 5.6029 4.4366 4.6241 2.1010 1.9829 4.0090
H 11 3.4006 2.4443 2.4377 0.6199 1.5996 1.8133
H 12 4.1225 3.3936 3.2309 0.4364 0.6200 2.4092
H 13 1.2963 1.9143 0.9538 2.5837 3.3134 0.6199
H 14 5.4740 5.2750 4.8090 2.4861 1.5717 3.8194
H 15 4.6555 4.7174 4.1062 2.3138 1.7252 3.1074
H 16 2.6872 3.3281 2.4440 2.5383 2.8142 1.6190
H 17 1.8090 2.7008 1.7316 2.8120 3.3416 1.1954
H 18 5.1441 3.6520 4.1485 2.4829 2.9351 3.8512
H 19 6.2228 5.0398 5.2438 2.6902 2.4367 4.6227
C 7 C 8 C 9 C 10 H 11 H 12
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C 7 0.0000
C 8 2.7229 0.0000
C 9 3.5588 4.1119 0.0000
C 10 3.1033 4.3363 1.0001 0.0000
H 11 2.6190 2.3238 1.7969 2.2103 0.0000
H 12 1.7668 2.5438 1.9165 1.8301 0.9906 0.0000
H 13 3.5596 0.9539 4.1911 4.6207 2.4317 2.9770
H 14 0.6200 3.3363 3.8031 3.1993 3.1060 2.1770
H 15 0.6199 2.4557 4.0472 3.6721 2.8898 2.1708
H 16 2.5347 0.6200 4.4932 4.5986 2.7487 2.7698
H 17 3.3061 0.6200 4.6239 4.9114 2.8271 3.1417
H 18 4.1626 4.4962 0.6199 1.5221 2.1798 2.4788
H 19 3.4519 4.9175 1.4839 0.6199 2.8288 2.3846
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 4.1795 0.0000
H 15 3.3645 1.0298 0.0000
H 16 1.5129 3.1176 2.1463 0.0000
H 17 0.7865 3.9120 2.9880 0.8924 0.0000
H 18 4.4590 4.4207 4.6346 4.9260 4.9665 0.0000
H 19 5.2322 3.4462 4.0498 5.1498 5.5017 1.8758
H 19
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H 19 0.0000
ATOMIC CHARGES
O 1 -0.5815268697
O 2 0.0346733933
N 3 0.0416596294
C 4 0.0454486531
C 5 -0.0159131605
C 6 0.2236509888
C 7 -0.0339775443
C 8 0.0219711091
C 9 -0.0781638116
C 10 -0.0841169733
H 11 0.0409808585
H 12 0.0345285250
H 13 0.1130178126
H 14 0.0278700023
H 15 0.0278700023
H 16 0.0337204157
H 17 0.0337204157
H 18 0.0573990471
H 19 0.0571875063
BOND ANGLES
7 4 6 C3 C3 C3 106.222
4 6 8 C3 C3 C3 89.999
4 6 13 C3 C3 HC 157.499
9 4 6 C2 C3 C3 127.502
4 6 8 C3 C3 C3 89.999
4 6 13 C3 C3 HC 157.499
11 4 6 HC C3 C3 63.756
4 6 8 C3 C3 C3 89.999
4 6 13 C3 C3 HC 157.499
6 4 7 C3 C3 C3 106.222
4 7 14 C3 C3 HC 135.384
4 7 15 C3 C3 HC 112.302
9 4 7 C2 C3 C3 126.276
4 7 14 C3 C3 HC 135.384
4 7 15 C3 C3 HC 112.302
11 4 7 HC C3 C3 169.978
4 7 14 C3 C3 HC 135.384
4 7 15 C3 C3 HC 112.302
6 4 9 C3 C3 C2 127.502
4 9 10 C3 C2 C2 82.499
4 9 18 C3 C2 HC 138.750
7 4 9 C3 C3 C2 126.276
4 9 10 C3 C2 C2 82.499
4 9 18 C3 C2 HC 138.750
11 4 9 HC C3 C2 63.746
4 9 10 C3 C2 C2 82.499
4 9 18 C3 C2 HC 138.750
6 4 11 C3 C3 HC 63.756
7 4 11 C3 C3 HC 169.978
9 4 11 C2 C3 HC 63.746
8 5 7 C3 C3 C3 76.968
5 7 14 C3 C3 HC 112.305
5 7 15 C3 C3 HC 135.382
10 5 7 C2 C3 C3 149.356
5 7 14 C3 C3 HC 112.305
5 7 15 C3 C3 HC 135.382
12 5 7 HC C3 C3 143.809
5 7 14 C3 C3 HC 112.305
5 7 15 C3 C3 HC 135.382
7 5 8 C3 C3 C3 76.968
5 8 16 C3 C3 HC 92.054
5 8 17 C3 C3 HC 175.883
10 5 8 C2 C3 C3 133.676
5 8 16 C3 C3 HC 92.054
5 8 17 C3 C3 HC 175.883
12 5 8 HC C3 C3 66.841
5 8 16 C3 C3 HC 92.054
5 8 17 C3 C3 HC 175.883
7 5 10 C3 C3 C2 149.356
5 10 19 C3 C2 HC 131.250
8 5 10 C3 C3 C2 133.676
5 10 19 C3 C2 HC 131.250
12 5 10 HC C3 C2 66.836
5 10 19 C3 C2 HC 131.250
7 5 12 C3 C3 HC 143.809
8 5 12 C3 C3 HC 66.841
10 5 12 C2 C3 HC 66.836
13 6 8 HC C3 C3 67.501
6 8 16 C3 C3 HC 175.881
6 8 17 C3 C3 HC 92.056
8 6 13 C3 C3 HC 67.501
15 7 14 HC C3 HC 112.314
14 7 15 HC C3 HC 112.314
17 8 16 HC C3 HC 92.063
16 8 17 HC C3 HC 92.063
18 9 10 HC C2 C2 138.751
9 10 19 C2 C2 HC 131.249
10 9 18 C2 C2 HC 138.751
TORSION ANGLES
1 3 6 4 179.974
1 3 6 8 0.026
1 3 6 13 0.026
2 3 6 4 0.026
2 3 6 8 179.974
2 3 6 13 179.974
7 4 6 3 179.974
7 4 6 8 0.026
7 4 6 13 0.026
9 4 6 3 0.026
9 4 6 8 179.974
9 4 6 13 179.974
11 4 6 3 0.026
11 4 6 8 179.974
11 4 6 13 179.974
6 4 7 5 179.974
6 4 7 14 179.974
6 4 7 15 0.026
9 4 7 5 0.026
9 4 7 14 0.026
9 4 7 15 179.974
11 4 7 5 179.974
11 4 7 14 179.974
11 4 7 15 0.026
6 4 9 10 179.974
6 4 9 18 0.026
7 4 9 10 0.026
7 4 9 18 179.974
11 4 9 10 179.974
11 4 9 18 0.026
8 5 7 4 0.026
8 5 7 14 179.974
8 5 7 15 0.026
10 5 7 4 179.974
10 5 7 14 0.026
10 5 7 15 179.974
12 5 7 4 0.026
12 5 7 14 179.974
12 5 7 15 0.026
7 5 8 6 179.974
7 5 8 16 0.026
7 5 8 17 179.974
10 5 8 6 0.026
10 5 8 16 179.974
10 5 8 17 0.026
12 5 8 6 0.026
12 5 8 16 179.974
12 5 8 17 0.026
7 5 10 9 179.974
7 5 10 19 0.026
8 5 10 9 0.026
8 5 10 19 179.974
12 5 10 9 0.026
12 5 10 19 179.974
3 6 8 5 179.974
3 6 8 16 179.974
3 6 8 17 0.026
4 6 8 5 0.026
4 6 8 16 0.026
4 6 8 17 179.974
13 6 8 5 179.974
13 6 8 16 179.974
13 6 8 17 0.026
4 9 10 5 0.026
4 9 10 19 179.974
18 9 10 5 179.974
18 9 10 19 0.026
CHIRAL ATOMS
C 4 is chiral: counterclockwise
C 5 is chiral: counterclockwise
C 6 is chiral: counterclockwise
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