|
5-Chloro-1-methyl-1H-benzo[d][1,3]oxazine-2,4-dione |
|
|
|
ID: API-9443 CAS:40707-01-5 Supplier:APIchem SMILES:c1(=O)oc(=O)c2c(n1C)cccc2Cl ChemMol.com FORMULA: C9H6ClNO3
MASS: 211.6018
EXACT MASS: 211.0036207
INTERATOMIC DISTANCES
C 1 O 2 C 3 N 4 C 5 C 6
------------------------------------------------------------------
C 1 0.0000
O 2 0.8250 0.0000
C 3 1.4357 0.8326 0.0000
N 4 0.8305 1.4321 1.6542 0.0000
C 5 1.6538 1.4333 0.8254 1.4280 0.0000
C 6 1.4333 1.6538 1.4316 0.8233 0.8250 0.0000
O 7 0.8233 1.4280 2.1888 1.4333 2.4771 2.1851
C 8 2.4771 2.1851 1.4250 2.1802 0.8233 1.4280
O 9 2.1888 1.4357 0.8250 2.4792 1.4316 2.1861
C 10 1.4321 2.1848 2.4792 0.8250 2.1821 1.4280
C 11 2.1851 2.4771 2.1833 1.4250 1.4280 0.8233
Cl 12 2.9793 2.4807 1.6481 2.8580 1.4301 2.1835
C 13 2.8583 2.9750 2.4720 2.1769 1.6466 1.4250
C 14 2.9750 2.8583 2.1777 2.4699 1.4250 1.6466
O 7 C 8 O 9 C 10 C 11 Cl 12
------------------------------------------------------------------
O 7 0.0000
C 8 3.3004 0.0000
O 9 2.8637 1.6487 0.0000
C 10 1.6538 2.8559 3.3042 0.0000
C 11 2.8583 1.6500 2.8596 1.6466 0.0000
Cl 12 3.7841 0.8250 1.4292 3.5962 2.4750 0.0000
C 13 3.5945 1.4280 2.9732 2.4699 0.8233 2.1807
C 14 3.7792 0.8233 2.4720 2.9703 1.4280 1.4259
C 13 C 14
----------------------
C 13 0.0000
C 14 0.8250 0.0000
ATOMIC CHARGES
C 1 0.4241820937
O 2 -0.3726304716
C 3 0.3511691881
N 4 -0.2627485152
C 5 0.1025846962
C 6 0.0724980866
O 7 -0.2225335094
C 8 0.0653139683
O 9 -0.2442832368
C 10 0.1367379598
C 11 0.0176348923
Cl 12 -0.0819817251
C 13 0.0023546471
C 14 0.0117019261
BOND ANGLES
3 5 6 Car Car Car 120.321
5 6 4 Car Car Nar 120.069
14 8 5 Car Car Car 119.863
8 5 6 Car Car Car 120.069
8 5 3 Car Car Car 119.611
6 5 3 Car Car Car 120.321
5 3 2 Car Car O2 119.647
5 8 14 Car Car Car 119.863
8 14 13 Car Car Car 120.069
TORSION ANGLES
3 2 1 4 0.026
3 2 1 7 179.974
9 3 2 1 179.974
5 3 2 1 0.026
6 4 1 2 0.026
6 4 1 7 179.974
10 4 1 2 179.974
10 4 1 7 0.026
8 5 6 4 179.974
8 5 6 11 0.026
3 5 6 4 0.026
3 5 6 11 179.974
5 6 4 1 0.026
5 6 4 10 179.974
11 6 4 1 179.974
11 6 4 10 0.026
12 8 5 6 179.974
12 8 5 3 0.026
14 8 5 6 0.026
14 8 5 3 179.974
13 11 6 5 0.026
13 11 6 4 179.974
14 13 11 6 0.026
8 14 13 11 0.026
6 5 3 2 0.026
6 5 3 9 179.974
8 5 3 2 179.974
8 5 3 9 0.026
5 8 14 13 0.026
12 8 14 13 179.974
CHIRAL ATOMS
N 4 is chiral: counterclockwise
|