3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
20 20 0 0 0 0 0 0 0999 V2000
2.1482 -0.2964 -0.2555 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9603 0.5672 -0.2721 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8546 -0.4388 0.1994 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6282 0.2726 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1483 -1.0916 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3736 1.3607 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2883 -1.3451 0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7812 0.9713 0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6658 0.2495 1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1853 -1.1103 -1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7740 -1.9129 0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0974 2.3250 0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3635 1.4817 -1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3597 -1.4370 1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6523 -2.2813 -0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5016 1.7111 -0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8647 0.9373 1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2704 1.4786 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9844 -0.3349 1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7719 -0.2843 -0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 18 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
oxan-4-ylhydrazine
4.2 InChI
InChI=1S/C5H12N2O/c6-7-5-1-3-8-4-2-5/h5,7H,1-4,6H2
4.3 InChIKey
CMXVPHSHKFQSHM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCC1NN
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)