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1,2-Dimethylindole |
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ID: API-42722 CAS:875-79-6 Supplier:APIchem SMILES:n1(c2c(cc1C)cccc2)C ChemMol.com FORMULA: C10H11N
MASS: 145.2010
EXACT MASS: 145.0891494
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
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N 1 0.0000
C 2 0.9941 0.0000
C 3 1.6117 1.0000 0.0000
C 4 0.9940 1.6095 1.6095 0.0000
C 5 1.6095 1.6118 0.9942 0.9941 0.0000
C 6 1.8228 1.0000 1.7320 2.5962 2.5577 0.0000
C 7 1.0000 1.7763 2.5818 1.7763 2.5788 2.2532
C 8 2.5576 1.7320 1.0000 2.5962 1.8228 2.0000
C 9 1.7763 2.5788 2.5788 1.0000 1.7764 3.5401
C 10 2.6956 1.7320 2.0000 3.3000 2.9792 1.0000
C 11 2.9792 2.0000 1.7320 3.3000 2.6956 1.7320
H 12 2.2072 2.2101 1.4479 1.4479 0.6200 3.1227
H 13 1.9872 1.4158 2.2901 2.8922 3.0272 0.6200
H 14 1.1766 2.1302 2.7682 1.5943 2.5327 2.7700
H 15 1.6200 2.3460 3.1926 2.3460 3.1893 2.6776
H 16 1.1766 1.5943 2.5372 2.1301 2.7667 1.8028
H 17 3.0271 2.2901 1.4158 2.8922 1.9872 2.6200
H 18 2.1302 2.7667 2.5327 1.1766 1.5943 3.7625
H 19 2.3459 3.1893 3.1893 1.6200 2.3460 4.1385
H 20 1.5943 2.5327 2.7667 1.1766 2.1302 3.4171
H 21 3.2152 2.2900 2.6199 3.8842 3.5979 1.4157
H 22 3.5979 2.6199 2.2900 3.8842 3.2152 2.2900
C 7 C 8 C 9 C 10 C 11 H 12
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C 7 0.0000
C 8 3.4782 0.0000
C 9 2.1682 3.5401 0.0000
C 10 3.2418 1.7320 4.2911 0.0000
C 11 3.7443 1.0000 4.2911 1.0000 0.0000
H 12 3.1515 2.0433 1.9694 3.4394 3.0069 0.0000
H 13 2.1272 2.6200 3.7625 1.4158 2.2901 3.6200
H 14 0.6201 3.7314 1.7056 3.7327 4.1302 3.0401
H 15 0.6201 4.0679 2.5816 3.6776 4.2678 3.7516
H 16 0.6200 3.3229 2.6948 2.8025 3.4278 3.3750
H 17 3.9873 0.6200 3.7625 2.2901 1.4158 2.0176
H 18 2.6948 3.4171 0.6200 4.4066 4.2636 1.5919
H 19 2.5815 4.1385 0.6200 4.9074 4.9074 2.4470
H 20 1.7056 3.7625 0.6200 4.2636 4.4066 2.4477
H 21 3.6503 2.2900 4.8667 0.6200 1.4158 4.0585
H 22 4.3602 1.4157 4.8667 1.4158 0.6200 3.4575
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 2.7129 0.0000
H 15 2.4262 0.8769 0.0000
H 16 1.5682 1.2400 0.8768 0.0000
H 17 3.2400 4.1816 4.5913 3.8834 0.0000
H 18 4.0681 2.2871 3.1553 3.1720 3.5401 0.0000
H 19 4.3303 2.0350 2.8963 3.1553 4.3303 0.8768
H 20 3.5401 1.1644 2.0351 2.2872 4.0681 1.2400
H 21 1.6199 4.1835 4.0226 3.1492 2.8059 5.0073
H 22 2.8059 4.7502 4.8763 4.0285 1.6199 4.8026
H 19 H 20 H 21 H 22
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H 19 0.0000
H 20 0.8768 0.0000
H 21 5.4790 4.8026 0.0000
H 22 5.4790 5.0073 1.6200 0.0000
ATOMIC CHARGES
N 1 -0.3471087943
C 2 0.0490094780
C 3 0.0000975615
C 4 0.0164282299
C 5 -0.0334895140
C 6 -0.0376070688
C 7 0.0121105438
C 8 -0.0525729776
C 9 -0.0242426282
C 10 -0.0597781593
C 11 -0.0610745705
H 12 0.0641238521
H 13 0.0638268814
H 14 0.0455704621
H 15 0.0455704621
H 16 0.0455704621
H 17 0.0624087577
H 18 0.0291858512
H 19 0.0291858512
H 20 0.0291858512
H 21 0.0618220310
H 22 0.0617774371
BOND ANGLES
4 1 2 Car Nar Car 108.103
1 2 3 Nar Car Car 107.848
1 2 6 Nar Car Car 132.151
7 1 2 C3 Nar Car 125.944
1 2 3 Nar Car Car 107.848
1 2 6 Nar Car Car 132.151
2 1 4 Car Nar Car 108.103
1 4 5 Nar Car Car 108.101
1 4 9 Nar Car C3 125.951
7 1 4 C3 Nar Car 125.953
1 4 5 Nar Car Car 108.101
1 4 9 Nar Car C3 125.951
2 1 7 Car Nar C3 125.944
1 7 14 Nar C3 HC 90.000
1 7 15 Nar C3 HC 179.974
1 7 16 Nar C3 HC 90.003
4 1 7 Car Nar C3 125.953
1 7 14 Nar C3 HC 90.000
1 7 15 Nar C3 HC 179.974
1 7 16 Nar C3 HC 90.003
6 2 3 Car Car Car 120.001
2 3 5 Car Car Car 107.854
2 3 8 Car Car Car 120.001
3 2 6 Car Car Car 120.001
2 6 10 Car Car Car 119.999
2 6 13 Car Car HC 120.001
8 3 5 Car Car Car 132.146
3 5 12 Car Car HC 125.952
5 3 8 Car Car Car 132.146
3 8 11 Car Car Car 119.999
3 8 17 Car Car HC 120.001
9 4 5 C3 Car Car 125.948
4 5 12 Car Car HC 125.953
5 4 9 Car Car C3 125.948
4 9 18 Car C3 HC 90.000
4 9 19 Car C3 HC 179.974
4 9 20 Car C3 HC 90.000
13 6 10 HC Car Car 120.001
6 10 11 Car Car Car 120.001
6 10 21 Car Car HC 119.998
10 6 13 Car Car HC 120.001
15 7 14 HC C3 HC 90.000
16 7 14 HC C3 HC 179.974
14 7 15 HC C3 HC 90.000
16 7 15 HC C3 HC 89.997
14 7 16 HC C3 HC 179.974
15 7 16 HC C3 HC 89.997
17 8 11 HC Car Car 120.001
8 11 22 Car Car HC 119.998
11 8 17 Car Car HC 120.001
19 9 18 HC C3 HC 90.000
20 9 18 HC C3 HC 179.974
18 9 19 HC C3 HC 90.000
20 9 19 HC C3 HC 90.000
18 9 20 HC C3 HC 179.974
19 9 20 HC C3 HC 90.000
21 10 11 HC Car Car 120.002
10 11 22 Car Car HC 120.002
11 10 21 Car Car HC 120.002
TORSION ANGLES
4 1 2 3 0.026
4 1 2 6 179.974
7 1 2 3 179.974
7 1 2 6 0.026
2 1 4 5 0.026
2 1 4 9 179.974
7 1 4 5 179.974
7 1 4 9 0.026
2 1 7 14 179.974
2 1 7 15 0.026
2 1 7 16 0.026
4 1 7 14 0.026
4 1 7 15 179.974
4 1 7 16 179.974
1 2 3 5 0.026
1 2 3 8 179.974
6 2 3 5 179.974
6 2 3 8 0.026
1 2 6 10 179.974
1 2 6 13 0.026
3 2 6 10 0.026
3 2 6 13 179.974
2 3 5 4 0.026
2 3 5 12 179.974
8 3 5 4 179.974
8 3 5 12 0.026
2 3 8 11 0.026
2 3 8 17 179.974
5 3 8 11 179.974
5 3 8 17 0.026
1 4 5 3 0.026
1 4 5 12 179.974
9 4 5 3 179.974
9 4 5 12 0.026
1 4 9 18 179.974
1 4 9 19 180.000
1 4 9 20 0.026
5 4 9 18 0.026
5 4 9 19 180.000
5 4 9 20 179.974
2 6 10 11 0.026
2 6 10 21 179.974
13 6 10 11 179.974
13 6 10 21 0.026
3 8 11 10 0.026
3 8 11 22 179.974
17 8 11 10 179.974
17 8 11 22 0.026
6 10 11 8 0.026
6 10 11 22 179.974
21 10 11 8 179.974
21 10 11 22 0.026
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