3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
18 19 0 1 0 0 0 0 0999 V2000
2.3016 -0.2859 0.2554 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9510 1.0108 -0.0508 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1145 -0.8700 -0.6457 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7218 0.2082 -1.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5637 -0.0628 0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8121 -1.3503 0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4902 1.3307 0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1423 0.0193 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5762 1.8994 -0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5442 -1.6344 -1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1664 0.7719 -2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6479 -0.1816 -1.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6351 -0.1792 0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4367 0.1751 1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2639 -1.7711 1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5192 -2.1023 0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5643 1.5203 1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9293 2.1414 -0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 7 1 0 0 0 0
2 9 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
bicyclo[2.2.1]heptan-2-one
4.2 InChI
InChI=1S/C7H10O/c8-7-4-5-1-2-6(7)3-5/h5-6H,1-4H2
4.3 InChIKey
KPMKEVXVVHNIEY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2CC1CC2=O
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)