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5-Formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid |
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ID: API-24143 CAS:253870-02-9 Supplier:APIchem SMILES:OC(=O)c1c(c([nH]c1C)C=O)C ChemMol.com FORMULA: C8H9NO3
MASS: 167.1620
EXACT MASS: 167.0582432
INTERATOMIC DISTANCES
O 1 O 2 O 3 N 4 C 5 C 6
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O 1 0.0000
O 2 1.7321 0.0000
O 3 4.7650 5.0064 0.0000
N 4 3.3317 3.0608 2.0886 0.0000
C 5 2.0886 2.6767 2.6767 1.6180 0.0000
C 6 1.7321 1.7320 3.3318 1.6180 1.0000 0.0000
C 7 2.6767 2.0885 3.0608 1.0000 1.6180 0.9999
C 8 3.0608 3.3317 1.7321 1.0000 0.9999 1.6180
C 9 1.9908 3.1718 3.1719 2.5877 1.0001 1.7821
C 10 3.1718 1.9907 3.8543 1.7820 2.5876 1.7820
C 11 1.0000 1.0000 4.3155 2.5877 1.7821 1.0001
C 12 3.8542 4.3155 1.0000 1.7820 1.7820 2.5876
H 13 3.9407 3.5404 1.9696 0.6200 2.2159 2.2159
H 14 2.6054 3.6809 2.7094 2.5417 1.1766 2.1362
H 15 2.1726 3.5861 3.5861 3.1981 1.6200 2.3513
H 16 1.3811 2.7094 3.6809 2.7749 1.1767 1.5990
H 17 2.7095 1.3811 4.2216 2.1362 2.5417 1.5990
H 18 3.5861 2.1726 4.3888 2.3513 3.1981 2.3513
H 19 3.6809 2.6054 3.5578 1.5990 2.7749 2.1361
H 20 3.8748 4.5736 1.4158 2.3266 1.9172 2.8491
H 21 0.6201 1.8397 5.3846 3.9055 2.7084 2.2901
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.6180 0.0000
C 9 2.5876 1.7820 0.0000
C 10 1.0000 2.5876 3.5202 0.0000
C 11 1.7820 2.5876 2.1756 2.1756 0.0000
C 12 2.5876 1.0000 2.1756 3.5202 3.5202 0.0000
H 13 1.4537 1.4537 3.1610 1.9763 3.1610 1.9763
H 14 2.7749 1.5990 0.6201 3.7583 2.7019 1.7131
H 15 3.1981 2.3513 0.6199 4.1142 2.5890 2.5890
H 16 2.5417 2.1362 0.6200 3.3804 1.7132 2.7018
H 17 1.1766 2.7749 3.3805 0.6200 1.7133 3.7583
H 18 1.6200 3.1981 4.1143 0.6200 2.5890 4.1143
H 19 1.1766 2.5417 3.7583 0.6200 2.7019 3.3804
H 20 3.0316 1.4158 2.0051 4.0025 3.6991 0.6199
H 21 3.1840 3.6771 2.5600 3.5567 1.4157 4.4734
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 3.0502 0.0000
H 15 3.7611 0.8768 0.0000
H 16 3.3835 1.2400 0.8768 0.0000
H 17 2.4545 3.7125 3.9384 3.1370 0.0000
H 18 2.4538 4.3717 4.6994 3.9384 0.8767 0.0000
H 19 1.5987 3.9034 4.3717 3.7125 1.2400 0.8768
H 20 2.5802 1.4361 2.2887 2.5975 4.1762 4.6106
H 21 4.5060 3.1796 2.6595 1.9407 3.0331 3.9003
H 19 H 20 H 21
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H 19 0.0000
H 20 3.9202 0.0000
H 21 4.1073 4.4822 0.0000
ATOMIC CHARGES
O 1 -0.4770787427
O 2 -0.2450570266
O 3 -0.2941489506
N 4 -0.3552373362
C 5 -0.0084101140
C 6 0.0825725896
C 7 0.0276966681
C 8 0.0828807759
C 9 -0.0368236579
C 10 -0.0236406388
C 11 0.3387938129
C 12 0.1665380785
H 13 0.1656833033
H 14 0.0278400241
H 15 0.0278400241
H 16 0.0278400241
H 17 0.0292011369
H 18 0.0292011369
H 19 0.0292011369
H 20 0.1096987809
H 21 0.2954089744
BOND ANGLES
21 1 11 HO O3 C2 119.991
11 1 21 C2 O3 HO 119.991
8 4 7 Car Nar Car 107.997
4 7 10 Nar Car C3 126.000
13 4 7 HC Nar Car 126.001
4 7 10 Nar Car C3 126.000
7 4 8 Car Nar Car 107.997
4 8 12 Nar Car C2 126.000
13 4 8 HC Nar Car 126.001
4 8 12 Nar Car C2 126.000
7 4 13 Car Nar HC 126.001
8 4 13 Car Nar HC 126.001
8 5 6 Car Car Car 108.000
5 6 7 Car Car Car 108.000
5 6 11 Car Car C2 125.998
9 5 6 C3 Car Car 125.998
5 6 7 Car Car Car 108.000
5 6 11 Car Car C2 125.998
6 5 8 Car Car Car 108.000
5 8 12 Car Car C2 125.998
9 5 8 C3 Car Car 126.002
5 8 12 Car Car C2 125.998
6 5 9 Car Car C3 125.998
5 9 14 Car C3 HC 89.993
5 9 15 Car C3 HC 179.974
5 9 16 Car C3 HC 90.000
8 5 9 Car Car C3 126.002
5 9 14 Car C3 HC 89.993
5 9 15 Car C3 HC 179.974
5 9 16 Car C3 HC 90.000
11 6 7 C2 Car Car 126.002
6 7 10 Car Car C3 125.998
7 6 11 Car Car C2 126.002
15 9 14 HC C3 HC 90.002
16 9 14 HC C3 HC 179.974
14 9 15 HC C3 HC 90.002
16 9 15 HC C3 HC 90.005
14 9 16 HC C3 HC 179.974
15 9 16 HC C3 HC 90.005
18 10 17 HC C3 HC 90.000
19 10 17 HC C3 HC 179.974
17 10 18 HC C3 HC 90.000
19 10 18 HC C3 HC 89.997
17 10 19 HC C3 HC 179.974
18 10 19 HC C3 HC 89.997
TORSION ANGLES
21 1 11 2 0.026
21 1 11 6 179.974
8 4 7 6 0.026
8 4 7 10 179.974
13 4 7 6 179.974
13 4 7 10 0.026
7 4 8 5 0.026
7 4 8 12 179.974
13 4 8 5 179.974
13 4 8 12 0.026
8 5 6 7 0.026
8 5 6 11 179.974
9 5 6 7 179.974
9 5 6 11 0.026
6 5 8 4 0.026
6 5 8 12 179.974
9 5 8 4 179.974
9 5 8 12 0.026
6 5 9 14 179.974
6 5 9 15 179.974
6 5 9 16 0.026
8 5 9 14 0.026
8 5 9 15 0.026
8 5 9 16 179.974
5 6 7 4 0.026
5 6 7 10 179.974
11 6 7 4 179.974
11 6 7 10 0.026
5 6 11 1 0.026
5 6 11 2 179.974
7 6 11 1 179.974
7 6 11 2 0.026
4 7 10 17 179.974
4 7 10 18 0.026
4 7 10 19 0.026
6 7 10 17 0.026
6 7 10 18 179.974
6 7 10 19 179.974
4 8 12 3 0.026
4 8 12 20 179.974
5 8 12 3 179.974
5 8 12 20 0.026
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