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Ethyl 2-methylpyrrole-3-carboxylate |
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ID: API-42920 CAS:936-12-9 Supplier:APIchem SMILES:O(C(=O)c1c([nH]cc1)C)CC ChemMol.com FORMULA: C8H11NO2
MASS: 153.1784
EXACT MASS: 153.0789786
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 3.3318 3.0608 0.0000
C 4 2.6767 2.0885 1.0000 0.0000
C 5 1.7320 1.7320 1.6181 1.0000 0.0000
C 6 2.0885 2.6766 1.6181 1.6180 1.0000 0.0000
C 7 3.0608 3.3317 1.0000 1.6180 1.6180 1.0000
C 8 3.1718 1.9907 1.7820 1.0000 1.7821 2.5876
C 9 0.9999 1.0000 2.5877 1.7820 1.0000 1.7820
C 10 0.9999 2.0000 4.2636 3.5128 2.6457 3.0882
C 11 1.7321 3.0001 5.0580 4.3965 3.4641 3.7046
H 12 1.9696 2.9537 2.2159 2.2159 1.4536 0.6199
H 13 3.9407 3.5404 0.6200 1.4537 2.2160 2.2160
H 14 3.5405 3.9407 1.4537 2.2160 2.2160 1.4538
H 15 3.6809 2.6054 1.5990 1.1766 2.1362 2.7750
H 16 3.5861 2.1726 2.3514 1.6201 2.3514 3.1982
H 17 2.7094 1.3811 2.1362 1.1766 1.5991 2.5417
H 18 1.0812 1.4332 4.0031 3.1645 2.4058 3.0310
H 19 1.5967 2.1943 4.7633 3.9512 3.1511 3.6736
H 20 2.1115 3.0635 5.4276 4.6895 3.8121 4.1700
H 21 2.2901 3.6201 5.5838 4.9666 4.0130 4.1622
H 22 1.5201 3.0634 4.7410 4.1757 3.1994 3.2906
C 7 C 8 C 9 C 10 C 11 H 12
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C 7 0.0000
C 8 2.5876 0.0000
C 9 2.5876 2.1756 0.0000
C 10 4.0553 3.8233 1.7320 0.0000
C 11 4.7031 4.7901 2.6457 1.0000 0.0000
H 12 1.4537 3.1609 1.9763 2.9447 3.4126 0.0000
H 13 1.4537 1.9763 3.1610 4.8590 5.6699 2.7973
H 14 0.6200 3.1610 3.1610 4.5404 5.1146 1.7288
H 15 2.5417 0.6200 2.7019 4.3915 5.3418 3.3834
H 16 3.1982 0.6200 2.5891 4.1273 5.1178 3.7611
H 17 2.7749 0.6200 1.7133 3.2740 4.2574 3.0502
H 18 3.9387 3.3461 1.4155 0.6200 1.5968 3.0137
H 19 4.6240 4.1384 2.1828 0.6200 1.0812 3.5576
H 20 5.1589 4.9685 2.9083 1.1767 0.6200 3.9333
H 21 5.1615 5.3956 3.2380 1.6200 0.6200 3.8071
H 22 4.2887 4.6876 2.5121 1.1766 0.6200 2.9308
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 1.7289 0.0000
H 15 1.5987 3.0503 0.0000
H 16 2.4539 3.7612 0.8769 0.0000
H 17 2.4545 3.3835 1.2400 0.8768 0.0000
H 18 4.5720 4.4744 3.9375 3.5965 2.7675 0.0000
H 19 5.3433 5.1273 4.7329 4.3669 3.5527 0.7971
H 20 6.0279 5.6052 5.5489 5.2308 4.3990 1.6344
H 21 6.2005 5.5317 5.9392 5.7336 4.8705 2.2128
H 22 5.3600 4.6549 5.2009 5.0785 4.2034 1.7880
H 19 H 20 H 21 H 22
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H 19 0.0000
H 20 0.8924 0.0000
H 21 1.6310 0.8768 0.0000
H 22 1.5200 1.2400 0.8768 0.0000
ATOMIC CHARGES
O 1 -0.4613946908
O 2 -0.2448973989
N 3 -0.3639134253
C 4 0.0269304092
C 5 0.0791466023
C 6 -0.0301398935
C 7 0.0026556152
C 8 -0.0236643460
C 9 0.3408905945
C 10 0.0899862685
C 11 -0.0305775986
H 12 0.0640592760
H 13 0.1650316718
H 14 0.0806905380
H 15 0.0292008535
H 16 0.0292008535
H 17 0.0292008535
H 18 0.0694562730
H 19 0.0694562730
H 20 0.0262270903
H 21 0.0262270903
H 22 0.0262270903
BOND ANGLES
10 1 9 C3 O3 C2 120.004
9 1 10 C2 O3 C3 120.004
1 10 11 O3 C3 C3 120.007
1 10 18 O3 C3 HC 79.997
1 10 19 O3 C3 HC 159.997
7 3 4 Car Nar Car 107.997
3 4 5 Nar Car Car 108.003
3 4 8 Nar Car C3 126.000
13 3 4 HC Nar Car 126.001
3 4 5 Nar Car Car 108.003
3 4 8 Nar Car C3 126.000
4 3 7 Car Nar Car 107.997
3 7 14 Nar Car HC 125.999
13 3 7 HC Nar Car 126.001
3 7 14 Nar Car HC 125.999
4 3 13 Car Nar HC 126.001
7 3 13 Car Nar HC 126.001
8 4 5 C3 Car Car 125.997
4 5 6 Car Car Car 107.998
4 5 9 Car Car C2 126.000
5 4 8 Car Car C3 125.997
4 8 15 Car C3 HC 89.999
4 8 16 Car C3 HC 179.974
4 8 17 Car C3 HC 90.004
9 5 6 C2 Car Car 126.001
5 6 7 Car Car Car 107.998
5 6 12 Car Car HC 126.003
6 5 9 Car Car C2 126.001
12 6 7 HC Car Car 125.999
6 7 14 Car Car HC 125.998
7 6 12 Car Car HC 125.999
16 8 15 HC C3 HC 90.000
17 8 15 HC C3 HC 179.974
15 8 16 HC C3 HC 90.000
17 8 16 HC C3 HC 89.997
15 8 17 HC C3 HC 179.974
16 8 17 HC C3 HC 89.997
18 10 11 HC C3 C3 159.997
10 11 20 C3 C3 HC 90.005
10 11 21 C3 C3 HC 179.974
10 11 22 C3 C3 HC 89.995
19 10 11 HC C3 C3 79.997
10 11 20 C3 C3 HC 90.005
10 11 21 C3 C3 HC 179.974
10 11 22 C3 C3 HC 89.995
11 10 18 C3 C3 HC 159.997
19 10 18 HC C3 HC 80.000
11 10 19 C3 C3 HC 79.997
18 10 19 HC C3 HC 80.000
21 11 20 HC C3 HC 90.000
22 11 20 HC C3 HC 179.974
20 11 21 HC C3 HC 90.000
22 11 21 HC C3 HC 90.000
20 11 22 HC C3 HC 179.974
21 11 22 HC C3 HC 90.000
TORSION ANGLES
10 1 9 2 0.026
10 1 9 5 179.974
9 1 10 11 179.974
9 1 10 18 0.026
9 1 10 19 0.026
7 3 4 5 0.026
7 3 4 8 179.974
13 3 4 5 179.974
13 3 4 8 0.026
4 3 7 6 0.026
4 3 7 14 179.974
13 3 7 6 179.974
13 3 7 14 0.026
3 4 5 6 0.026
3 4 5 9 179.974
8 4 5 6 179.974
8 4 5 9 0.026
3 4 8 15 0.026
3 4 8 16 0.026
3 4 8 17 179.974
5 4 8 15 179.974
5 4 8 16 179.974
5 4 8 17 0.026
4 5 6 7 0.026
4 5 6 12 179.974
9 5 6 7 179.974
9 5 6 12 0.026
4 5 9 1 179.974
4 5 9 2 0.026
6 5 9 1 0.026
6 5 9 2 179.974
5 6 7 3 0.026
5 6 7 14 179.974
12 6 7 3 179.974
12 6 7 14 0.026
1 10 11 20 179.974
1 10 11 21 0.026
1 10 11 22 0.026
18 10 11 20 0.026
18 10 11 21 179.974
18 10 11 22 179.974
19 10 11 20 0.026
19 10 11 21 179.974
19 10 11 22 179.974
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