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5-nitro-1H-isoindole-1,3(2H)-dione |
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ID: BBC/476 CAS:89-40-7 Supplier:Aronis SMILES:c1(cc2c(cc1)C(=O)NC2=O)[N+](=O)[O-] FORMULA: C8H4N2O4
MASS: 192.1284
EXACT MASS: 192.0171066
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.8274 0.0000
C 3 1.4272 1.6526 0.0000
C 4 0.8229 1.4305 0.8241 0.0000
C 5 1.6519 1.4313 0.8305 1.4326 0.0000
C 6 1.4338 0.8302 1.4318 1.6534 0.8229 0.0000
C 7 2.2312 1.5103 2.1171 2.4643 1.3314 0.8228
N 8 2.7309 2.1505 2.1507 2.7304 1.3314 1.3314
C 9 2.4631 2.1167 1.5105 2.2294 0.8228 1.3313
O 10 2.6817 1.8643 2.8758 3.0946 2.1313 1.4682
O 11 3.0926 2.8753 1.8642 2.6787 1.4682 2.1312
N 12 0.8295 1.4356 2.1837 1.4289 2.4814 2.1930
O 13 1.4342 2.1898 2.4764 1.6523 2.9818 2.8681
O 14 1.4314 1.6545 2.8586 2.1819 2.9798 2.4846
C 7 N 8 C 9 O 10 O 11 N 12
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C 7 0.0000
N 8 0.8228 0.0000
C 9 1.3313 0.8228 0.0000
O 10 0.8251 1.4683 2.1313 0.0000
O 11 2.1312 1.4681 0.8250 2.9006 0.0000
N 12 2.9414 3.5177 3.2913 3.2541 3.9167 0.0000
O 13 3.6599 4.1540 3.8042 4.0431 4.3235 0.8250
O 14 3.0984 3.7979 3.7386 3.2006 4.4476 0.8250
O 13 O 14
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O 13 0.0000
O 14 1.4290 0.0000
ATOMIC CHARGES
C 1 0.2902085432
C 2 0.0799873123
C 3 0.0110298860
C 4 0.0754195487
C 5 0.0603004227
C 6 0.0659988603
C 7 0.2719057620
N 8 -0.1371189619
C 9 0.2717093993
O 10 -0.2679138514
O 11 -0.2679166390
N 12 0.0809159913
O 13 -0.5760073353
O 14 0.0414810619
BOND ANGLES
12 1 2 Ntr Car Car 120.098
1 2 6 Car Car Car 119.771
10 7 8 O2 C2 Nam 126.002
7 8 9 C2 Nam C2 107.991
11 9 5 O2 C2 Car 125.994
9 5 6 C2 Car Car 107.992
9 5 3 C2 Car Car 132.018
8 7 10 Nam C2 O2 126.002
3 5 6 Car Car Car 119.990
5 6 7 Car Car C2 108.000
5 9 11 Car C2 O2 125.994
6 5 3 Car Car Car 119.990
5 3 4 Car Car Car 119.964
14 12 13 O2 Ntr O- 120.000
13 12 14 O- Ntr O2 120.000
2 1 12 Car Car Ntr 120.098
1 12 13 Car Ntr O- 120.194
1 12 14 Car Ntr O2 119.806
TORSION ANGLES
4 1 2 6 0.026
12 1 2 6 179.974
5 3 4 1 0.026
5 6 7 8 0.026
5 6 7 10 179.974
2 6 7 8 179.974
2 6 7 10 0.026
6 7 8 9 0.026
10 7 8 9 179.974
7 8 9 5 0.026
7 8 9 11 179.974
8 9 5 6 0.026
8 9 5 3 179.974
11 9 5 6 179.974
11 9 5 3 0.026
3 4 1 2 0.026
3 4 1 12 179.974
9 5 6 7 0.026
9 5 6 2 179.974
3 5 6 7 179.974
3 5 6 2 0.026
1 2 6 7 179.974
1 2 6 5 0.026
9 5 3 4 179.974
6 5 3 4 0.026
2 1 12 13 179.974
2 1 12 14 0.026
4 1 12 13 0.026
4 1 12 14 179.974
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