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Pigment Red 3 |
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ID: API-45710 CAS:2425-85-6 Supplier:APIchem SMILES:O=C1C(=N\Nc2c([N+](=O)[O-])cc(cc2)C)/c2c(C=C1)cccc2 ChemMol.com FORMULA: C17H13N3O3
MASS: 307.3034
EXACT MASS: 307.0956913
INTERATOMIC DISTANCES
O 1 O 2 O 3 N 4 N 5 N 6
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O 1 0.0000
O 2 3.4641 0.0000
O 3 1.7320 1.7320 0.0000
N 4 1.7321 3.0000 1.7321 0.0000
N 5 2.0000 4.0000 2.6458 1.0000 0.0000
N 6 2.6457 1.0000 1.0000 2.0000 3.0000 0.0000
C 7 2.6458 5.5677 4.0000 2.6457 1.7320 4.5826
C 8 3.0000 6.2450 4.5826 3.4641 2.6457 5.2915
C 9 1.7321 4.5826 3.0000 1.7320 1.0000 3.6056
C 10 2.6458 2.6458 2.0000 1.0000 1.7320 1.7321
C 11 3.0000 1.7320 1.7320 1.7321 2.6458 1.0000
C 12 4.5826 3.0000 3.4641 3.0000 3.6055 2.6458
C 13 3.4923 6.0070 4.5978 3.0072 2.0073 5.0071
C 14 2.6458 6.0828 4.3589 3.6055 3.0000 5.1962
C 15 1.0001 4.3589 2.6458 2.0000 1.7320 3.4641
C 16 4.0416 7.2552 5.6113 4.4033 3.5080 6.2893
C 17 4.0000 2.0000 2.6457 2.6458 3.4641 1.7320
C 18 3.4641 3.4641 3.0000 1.7320 2.0000 2.6458
C 19 4.3589 3.6055 3.6056 2.6457 3.0000 3.0000
C 20 1.7321 5.1962 3.4641 3.0000 2.6457 4.3589
C 21 4.4241 7.0486 5.6238 4.0487 3.0488 6.0486
C 22 4.6536 7.6168 6.0693 4.6476 3.6691 6.6240
C 23 5.5678 3.6056 4.3589 4.0000 4.5826 3.4641
H 24 3.5459 5.7198 4.4323 2.7518 1.7865 4.7260
H 25 3.1408 6.6018 4.8708 4.2100 3.6200 5.7415
H 26 4.3433 1.7732 2.8292 3.1408 4.0130 1.8397
H 27 4.3808 7.6935 6.0159 4.9111 4.0532 6.7454
H 28 3.5192 4.0130 3.3533 1.8396 1.7732 3.1408
H 29 4.8708 4.2100 4.2100 3.1407 3.3533 3.6200
H 30 1.2347 2.7430 1.2347 0.6201 1.4158 1.7732
H 31 1.8397 5.2330 3.5191 3.3533 3.1408 4.4726
H 32 4.9367 7.3800 6.0347 4.3962 3.4079 6.3837
H 33 5.2634 8.2335 6.6893 5.2588 4.2751 7.2397
H 34 5.5055 3.1879 4.1517 4.0478 4.7390 3.1995
H 35 6.1810 4.0601 4.9340 4.6200 5.1927 4.0131
H 36 5.6972 4.0751 4.6403 4.0478 4.5067 3.8121
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.0000 0.0000
C 9 1.0000 1.7320 0.0000
C 10 3.4641 4.3589 2.6457 0.0000
C 11 4.3589 5.1962 3.4641 1.0001 0.0000
C 12 5.2915 6.2450 4.5826 2.0000 1.7321 0.0000
C 13 1.0417 1.7761 1.7603 3.6019 4.5812 5.1802
C 14 1.7320 1.0000 2.0000 4.5826 5.2915 6.5574
C 15 1.7320 2.0000 1.0000 3.0000 3.6056 5.0000
C 16 1.7760 1.0416 2.6902 5.2401 6.1271 7.0425
C 17 5.1962 6.0828 4.3589 1.7321 1.0000 1.0001
C 18 3.6055 4.5826 3.0000 1.0000 1.7321 1.7320
C 19 4.5826 5.5678 4.0000 1.7320 2.0000 1.0000
C 20 2.0000 1.7320 1.7320 4.0000 4.5826 6.0000
C 21 1.8001 2.0694 2.7087 4.6206 5.6078 6.1046
C 22 2.0693 1.8001 3.0693 5.3518 6.3072 6.9803
C 23 6.2450 7.2111 5.5678 3.0000 2.6458 1.0000
H 24 1.4559 2.3301 1.8711 3.2036 4.2006 4.6524
H 25 2.2901 1.4158 2.6200 5.1927 5.8809 7.1725
H 26 5.7415 6.6018 4.8708 2.2901 1.4158 1.4158
H 27 2.3300 1.4559 3.1811 5.7817 6.6422 7.6188
H 28 3.2069 4.2029 2.7431 1.4157 2.2901 2.2900
H 29 4.8212 5.8193 4.3433 2.2900 2.6200 1.4157
H 30 2.8292 3.5192 1.8397 1.4158 1.8397 3.3533
H 31 2.6200 2.2901 2.2901 4.3433 4.8212 6.3328
H 32 2.3594 2.6893 3.2062 4.8642 5.8629 6.1910
H 33 2.6893 2.3594 3.6893 5.9431 6.9065 7.5268
H 34 6.4445 7.3846 5.6972 3.0634 2.5121 1.1766
H 35 6.8428 7.8144 6.1810 3.6200 3.2380 1.6200
H 36 6.1022 7.0878 5.5055 3.0634 2.9083 1.1766
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 2.6903 0.0000
C 15 2.6799 1.7320 0.0000
C 16 2.0693 1.7603 3.0415 0.0000
C 17 5.2838 6.2450 4.5826 6.9722 0.0000
C 18 3.4483 5.0000 3.6055 5.3334 2.0000 0.0000
C 19 4.3383 6.0000 4.5826 6.2860 1.7321 1.0000
C 20 3.0416 1.0000 1.0000 2.6799 5.5678 4.5826
C 21 1.0416 3.0693 3.5321 1.8001 6.2774 4.3831
C 22 1.8001 2.7087 3.6766 1.0416 7.0585 5.2484
C 23 6.0634 7.5498 6.0000 7.9791 1.7321 2.6457
H 24 0.6200 3.1812 2.8621 2.6893 4.8307 2.9279
H 25 3.1851 0.6200 2.2901 1.8548 6.8428 5.6200
H 26 5.8746 6.7056 5.0104 7.5158 0.6200 2.6200
H 27 2.6893 1.8710 3.3912 0.6200 7.5119 5.9200
H 28 2.9235 4.7206 3.4849 4.8804 2.6200 0.6200
H 29 4.4468 6.3328 5.0104 6.4614 2.2901 1.4158
H 30 3.3674 3.4849 1.7733 4.5169 2.8292 2.2901
H 31 3.6616 1.4158 1.4158 3.1710 5.8193 5.0104
H 32 1.4559 3.6893 4.0814 2.3593 6.4582 4.5036
H 33 2.3594 3.2062 4.2806 1.4558 7.6398 5.7973
H 34 6.3566 7.6458 6.0319 8.2041 1.5201 2.9083
H 35 6.6277 8.1660 6.6200 8.5670 2.2901 3.2380
H 36 5.8218 7.5040 6.0319 7.7971 2.1115 2.5121
C 19 C 20 C 21 C 22 C 23 H 24
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C 19 0.0000
C 20 5.5678 0.0000
C 21 5.2125 3.6766 0.0000
C 22 6.1308 3.5321 1.0417 0.0000
C 23 1.7320 7.0000 6.9444 7.8592 0.0000
H 24 3.7767 3.3913 1.4558 2.3594 5.5077 0.0000
H 25 6.6200 1.4158 3.4192 2.8837 8.1660 3.7143
H 26 2.2901 5.9770 6.8768 7.6389 1.8397 5.4347
H 27 6.8816 2.8620 2.3594 1.4558 8.5648 3.3093
H 28 1.4158 4.4186 3.8179 4.7185 3.1407 2.3708
H 29 0.6200 5.9770 5.2410 6.2074 1.8396 3.8522
H 30 3.1408 2.7431 4.3980 4.8893 4.3433 3.2009
H 31 5.9770 0.6201 4.2811 4.0793 7.3297 4.0042
H 32 5.2551 4.2806 0.6200 1.4559 6.9759 1.6658
H 33 6.6539 4.0814 1.4560 0.6201 8.3856 2.8788
H 34 2.1114 7.0274 7.2793 8.1566 0.6200 5.8281
H 35 2.2901 7.6200 7.4849 8.4177 0.6200 6.0603
H 36 1.5200 7.0274 6.6505 7.6007 0.6200 5.2414
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 7.2920 0.0000
H 27 1.7531 8.0424 0.0000
H 28 5.3371 3.2400 5.4812 0.0000
H 29 6.9508 2.8059 7.0699 1.6200 0.0000
H 30 4.0601 3.2380 4.9739 2.4522 3.6739 0.0000
H 31 1.6200 6.1810 3.2669 4.9003 6.4201 3.0000
H 32 4.0334 7.0692 2.8788 3.9070 5.2102 4.8006
H 33 3.2971 8.2259 1.6658 5.2496 6.6960 5.5084
H 34 8.2549 1.4245 8.7742 3.4624 2.3470 4.3108
H 35 8.7828 2.2901 9.1571 3.7058 2.2900 4.9592
H 36 8.1237 2.3470 8.3960 2.9170 1.4244 4.4626
H 31 H 32 H 33 H 34 H 35 H 36
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H 31 0.0000
H 32 4.8891 0.0000
H 33 4.6049 1.6658 0.0000
H 34 7.3105 7.3547 8.7033 0.0000
H 35 7.9482 7.4883 8.9328 0.8768 0.0000
H 36 7.4010 6.6335 8.1030 1.2400 0.8768 0.0000
ATOMIC CHARGES
O 1 -0.2855754799
O 2 -0.5759885323
O 3 0.0415046620
N 4 -0.2307508732
N 5 -0.1779883590
N 6 0.0815896076
C 7 0.0127665441
C 8 -0.0155707757
C 9 0.1359298058
C 10 0.1253488173
C 11 0.2956238730
C 12 -0.0439211612
C 13 -0.0518289581
C 14 -0.0502780683
C 15 0.2062511846
C 16 -0.0539609263
C 17 0.0204766048
C 18 -0.0322709071
C 19 -0.0566178468
C 20 -0.0121483995
C 21 -0.0610997446
C 22 -0.0611649056
C 23 -0.0394953427
H 24 0.0624290370
H 25 0.0624782999
H 26 0.0688496968
H 27 0.0623625270
H 28 0.0638757415
H 29 0.0620830340
H 30 0.1746164333
H 31 0.0656532603
H 32 0.0617771003
H 33 0.0617763008
H 34 0.0277559167
H 35 0.0277559167
H 36 0.0277559167
BOND ANGLES
10 4 5 Car Npl N2 120.001
4 5 9 Npl N2 C2 120.001
30 4 5 HC Npl N2 120.002
4 5 9 Npl N2 C2 120.001
5 4 10 N2 Npl Car 120.001
4 10 11 Npl Car Car 119.998
4 10 18 Npl Car Car 120.001
30 4 10 HC Npl Car 119.997
4 10 11 Npl Car Car 119.998
4 10 18 Npl Car Car 120.001
5 4 30 N2 Npl HC 120.002
10 4 30 Car Npl HC 119.997
9 7 8 C2 Car Car 120.001
7 8 14 Car Car C2 120.001
7 8 16 Car Car Car 120.879
13 7 8 Car Car Car 120.884
7 8 14 Car Car C2 120.001
7 8 16 Car Car Car 120.879
8 7 9 Car Car C2 120.001
7 9 15 Car C2 C2 119.999
13 7 9 Car Car C2 119.116
7 9 15 Car C2 C2 119.999
8 7 13 Car Car Car 120.884
7 13 21 Car Car Car 119.558
7 13 24 Car Car HC 120.218
9 7 13 C2 Car Car 119.116
7 13 21 Car Car Car 119.558
7 13 24 Car Car HC 120.218
16 8 14 Car Car C2 119.120
8 14 20 Car C2 C2 119.999
8 14 25 Car C2 HC 120.001
14 8 16 C2 Car Car 119.120
8 16 22 Car Car Car 119.563
8 16 27 Car Car HC 120.214
18 10 11 Car Car Car 120.001
10 11 17 Car Car Car 119.998
11 10 18 Car Car Car 120.001
10 18 19 Car Car Car 120.001
10 18 28 Car Car HC 119.998
19 12 17 Car Car Car 120.001
12 17 26 Car Car HC 120.000
23 12 17 C3 Car Car 119.998
12 17 26 Car Car HC 120.000
17 12 19 Car Car Car 120.001
12 19 29 Car Car HC 119.998
23 12 19 C3 Car Car 120.001
12 19 29 Car Car HC 119.998
17 12 23 Car Car C3 119.998
12 23 34 Car C3 HC 90.000
12 23 35 Car C3 HC 179.974
12 23 36 Car C3 HC 90.000
19 12 23 Car Car C3 120.001
12 23 34 Car C3 HC 90.000
12 23 35 Car C3 HC 179.974
12 23 36 Car C3 HC 90.000
24 13 21 HC Car Car 120.223
13 21 22 Car Car Car 119.558
13 21 32 Car Car HC 120.230
21 13 24 Car Car HC 120.223
25 14 20 HC C2 C2 120.001
14 20 31 C2 C2 HC 120.002
20 14 25 C2 C2 HC 120.001
27 16 22 HC Car Car 120.223
16 22 33 Car Car HC 120.222
22 16 27 Car Car HC 120.223
28 18 19 HC Car Car 120.002
18 19 29 Car Car HC 120.002
19 18 28 Car Car HC 120.002
32 21 22 HC Car Car 120.213
21 22 33 Car Car HC 120.221
22 21 32 Car Car HC 120.213
35 23 34 HC C3 HC 90.000
36 23 34 HC C3 HC 179.974
34 23 35 HC C3 HC 90.000
36 23 35 HC C3 HC 90.000
34 23 36 HC C3 HC 179.974
35 23 36 HC C3 HC 90.000
TORSION ANGLES
10 4 5 9 179.974
30 4 5 9 0.026
5 4 10 11 179.974
5 4 10 18 0.026
30 4 10 11 0.026
30 4 10 18 179.974
4 5 9 7 179.974
4 5 9 15 0.026
2 6 11 10 179.974
2 6 11 17 0.026
3 6 11 10 0.026
3 6 11 17 179.974
9 7 8 14 0.026
9 7 8 16 179.974
13 7 8 14 179.974
13 7 8 16 0.026
8 7 9 5 179.974
8 7 9 15 0.026
13 7 9 5 0.026
13 7 9 15 179.974
8 7 13 21 0.026
8 7 13 24 179.974
9 7 13 21 179.974
9 7 13 24 0.026
7 8 14 20 0.026
7 8 14 25 179.974
16 8 14 20 179.974
16 8 14 25 0.026
7 8 16 22 0.026
7 8 16 27 179.974
14 8 16 22 179.974
14 8 16 27 0.026
5 9 15 1 0.026
5 9 15 20 179.974
7 9 15 1 179.974
7 9 15 20 0.026
4 10 11 6 0.026
4 10 11 17 179.974
18 10 11 6 179.974
18 10 11 17 0.026
4 10 18 19 179.974
4 10 18 28 0.026
11 10 18 19 0.026
11 10 18 28 179.974
6 11 17 12 179.974
6 11 17 26 0.026
10 11 17 12 0.026
10 11 17 26 179.974
19 12 17 11 0.026
19 12 17 26 179.974
23 12 17 11 179.974
23 12 17 26 0.026
17 12 19 18 0.026
17 12 19 29 179.974
23 12 19 18 179.974
23 12 19 29 0.026
17 12 23 34 0.026
17 12 23 35 180.000
17 12 23 36 179.974
19 12 23 34 179.974
19 12 23 35 180.000
19 12 23 36 0.026
7 13 21 22 0.026
7 13 21 32 179.974
24 13 21 22 179.974
24 13 21 32 0.026
8 14 20 15 0.026
8 14 20 31 179.974
25 14 20 15 179.974
25 14 20 31 0.026
1 15 20 14 179.974
1 15 20 31 0.026
9 15 20 14 0.026
9 15 20 31 179.974
8 16 22 21 0.026
8 16 22 33 179.974
27 16 22 21 179.974
27 16 22 33 0.026
10 18 19 12 0.026
10 18 19 29 179.974
28 18 19 12 179.974
28 18 19 29 0.026
13 21 22 16 0.026
13 21 22 33 179.974
32 21 22 16 179.974
32 21 22 33 0.026
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