3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
20 20 0 0 0 0 0 0 0999 V2000
2.0741 2.0837 1.0892 O 0 5 0 0 0 0 0 0 0 0 0 0
2.1028 2.0247 -1.1050 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7935 -0.7862 -0.0086 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.3035 1.3531 -0.0591 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5183 -1.1327 0.0813 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6854 1.6030 -0.0010 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.9558 0.1480 -0.0222 N 0 3 0 0 0 0 0 0 0 0 0 0
2.9462 -2.4158 -0.1587 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1472 -0.7908 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7375 0.5419 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5718 -0.1684 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6221 0.8531 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1974 -1.8124 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1621 -1.5012 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9204 1.8992 -0.0427 H 1 0 0 0 0 0 0 0 0 0 0 0
0.4747 -2.8623 0.1115 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.8741 -2.3225 0.0609 H 1 0 0 0 0 0 0 0 0 0 0 0
3.2034 -0.3889 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8503 -2.5469 0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1131 -2.5224 -1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
2 6 2 0 0 0 0
3 7 1 0 0 0 0
4 7 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 18 1 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
13 14 2 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
M CHG 4 1 -1 3 -1 6 1 7 1
M ISO 3 15 2 16 2 17 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2,3,5-trideuterio-4,6-dinitrophenyl)hydrazine
4.2 InChI
InChI=1S/C6H6N4O4/c7-8-5-2-1-4(9(11)12)3-6(5)10(13)14/h1-3,8H,7H2/i1D,2D,3D
4.3 InChIKey
HORQAOAYAYGIBM-CBYSEHNBSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NN
4.5 Isomeric SMILES
[2H]C1=C(C(=C(C(=C1NN)[N+](=O)[O-])[2H])[N+](=O)[O-])[2H]
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)