3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
36 36 0 0 0 0 0 0 0999 V2000
-2.2904 0.8876 1.4297 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9208 0.2094 -0.2881 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2393 -0.2071 -0.3875 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2981 0.7053 0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2425 1.2340 -0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8697 -0.3191 1.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6424 1.6142 -0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3337 -1.6569 0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7300 0.5920 -0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4892 -1.6360 -0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6696 -0.7464 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1602 0.3402 0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6048 -0.1674 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0596 -0.8500 -1.6868 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0201 1.5770 0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7740 2.1397 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2963 0.5498 -1.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0953 -0.5464 2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6821 0.1344 1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6511 1.8527 0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9227 2.5457 -0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4834 -2.1766 0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6390 -2.2845 1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6984 1.0533 -0.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7389 0.4113 -1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1260 -1.3956 -1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8553 -2.6691 -0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5881 -1.2883 -0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7200 -0.5932 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8261 -0.3383 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9764 -1.1918 0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2270 0.3908 -0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6492 0.3193 1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5618 -0.1580 -2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0272 -1.1326 -2.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4484 -1.7483 -1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 4 1 0 0 0 0
2 12 1 0 0 0 0
2 30 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 15 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-cyclooctyl-1,1-dimethylurea
4.2 InChI
InChI=1S/C11H22N2O/c1-13(2)11(14)12-10-8-6-4-3-5-7-9-10/h10H,3-9H2,1-2H3,(H,12,14)
4.3 InChIKey
DQZCVNGCTZLGAQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C(=O)NC1CCCCCCC1
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
