|
2,4-Oxazolidinedione |
|
|
|
ID: API-45564 CAS:2346-26-1 Supplier:APIchem SMILES:O1CC(=O)NC1=O ChemMol.com FORMULA: C3H3NO3
MASS: 101.0608
EXACT MASS: 101.0112930
INTERATOMIC DISTANCES
O 1 O 2 O 3 N 4 C 5 C 6
------------------------------------------------------------------
O 1 0.0000
O 2 2.5876 0.0000
O 3 1.7821 3.5201 0.0000
N 4 1.6180 1.7819 1.7820 0.0000
C 5 1.0000 1.7820 2.5876 1.6180 0.0000
C 6 1.6180 1.0000 2.5876 1.0000 0.9999 0.0000
C 7 0.9999 2.5875 1.0001 1.0000 1.6180 1.6180
H 8 1.6116 1.5351 3.1853 2.0013 0.6199 1.1201
H 9 1.1202 2.2972 2.8881 2.1989 0.6200 1.6116
H 10 2.2159 1.9762 1.9763 0.6200 2.2159 1.4537
C 7 H 8 H 9 H 10
--------------------------------------------
C 7 0.0000
H 8 2.1988 0.0000
H 9 2.0014 0.8297 0.0000
H 10 1.4537 2.5412 2.8093 0.0000
ATOMIC CHARGES
O 1 -0.4406641519
O 2 -0.2715663562
O 3 -0.2260284308
N 4 -0.2187393170
C 5 0.1701037972
C 6 0.2595127557
C 7 0.4071279773
H 8 0.0796445228
H 9 0.0796445228
H 10 0.1609646800
BOND ANGLES
7 1 5 C2 O3 C3 108.000
1 5 6 O3 C3 C2 108.000
1 5 8 O3 C3 HC 167.999
1 5 9 O3 C3 HC 84.001
5 1 7 C3 O3 C2 108.000
7 4 6 C2 Nam C2 107.997
10 4 6 HC Nam C2 126.001
6 4 7 C2 Nam C2 107.997
10 4 7 HC Nam C2 126.001
6 4 10 C2 Nam HC 126.001
7 4 10 C2 Nam HC 126.001
8 5 6 HC C3 C2 84.000
9 5 6 HC C3 C2 167.999
6 5 8 C2 C3 HC 84.000
9 5 8 HC C3 HC 83.999
6 5 9 C2 C3 HC 167.999
8 5 9 HC C3 HC 83.999
TORSION ANGLES
7 1 5 6 0.026
7 1 5 8 179.974
7 1 5 9 179.974
5 1 7 3 179.974
5 1 7 4 0.026
7 4 6 2 179.974
7 4 6 5 0.026
10 4 6 2 0.026
10 4 6 5 179.974
6 4 7 1 0.026
6 4 7 3 179.974
10 4 7 1 179.974
10 4 7 3 0.026
1 5 6 2 179.974
1 5 6 4 0.026
8 5 6 2 0.026
8 5 6 4 179.974
9 5 6 2 0.026
9 5 6 4 179.974
|