3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
17 16 0 0 0 0 0 0 0999 V2000
0.0540 2.1104 0.4692 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0010 0.0684 -0.0488 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3597 1.2848 -0.3996 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3572 -0.2540 -0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9260 -0.9824 -0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0859 -1.1159 0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1043 -1.1113 0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9647 0.6564 -0.6160 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.3606 -0.7337 -1.4908 H 1 0 0 0 0 0 0 0 0 0 0 0
1.2777 -0.8109 -1.5183 H 1 0 0 0 0 0 0 0 0 0 0 0
0.4316 -1.9626 -0.4987 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.5947 -2.0837 0.6558 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.1418 -0.6160 1.4877 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.1102 -1.3087 0.1790 H 1 0 0 0 0 0 0 0 0 0 0 0
2.7059 -0.1967 0.4823 H 1 0 0 0 0 0 0 0 0 0 0 0
1.7683 -1.3281 1.4785 H 1 0 0 0 0 0 0 0 0 0 0 0
2.7569 -1.9309 0.1402 H 1 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 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 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
M ISO 8 8 2 9 2 10 2 11 2 12 2 13 2 14 2 15 2
M ISO 2 16 2 17 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N,N-bis(1,1,2,2,2-pentadeuterioethyl)nitrous amide
4.2 InChI
InChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3/i1D3,2D3,3D2,4D2
4.3 InChIKey
WBNQDOYYEUMPFS-MWUKXHIBSA-N
4.4 Canonical SMILES
CCN(CC)N=O
4.5 Isomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])N(C([2H])([2H])C([2H])([2H])[2H])N=O
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)