3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
-2.7865 2.6769 -0.6669 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.2408 -2.6972 0.0663 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.5381 0.6153 -0.1383 O 0 5 0 0 0 0 0 0 0 0 0 0
-7.3184 -1.5490 0.1567 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8029 0.8262 0.4132 N 0 0 3 0 0 0 0 0 0 0 0 0
-0.7615 0.3120 0.7584 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2450 0.1078 -0.3799 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8240 -0.4107 -0.0288 N 0 3 0 0 0 0 0 0 0 0 0 0
7.2494 -3.2529 -0.5513 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6569 -0.3369 0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4082 2.1255 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4010 0.6969 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7183 -1.1233 -0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5877 1.8238 0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8278 -0.5582 0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3779 2.5106 -1.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2014 1.6960 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4414 -0.6860 0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6283 0.4411 0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5744 -2.3133 -0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6416 -0.0220 -0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4545 1.1045 -0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2126 -1.2773 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4128 -0.2796 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8407 0.9756 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5988 -1.4060 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3631 -0.9668 1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6776 -0.0212 0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9618 2.9038 0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4600 2.1054 0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7236 -1.4346 -1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1156 -0.4849 -1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9688 2.8260 0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4021 -1.4714 0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9598 1.8079 -1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3647 2.5363 -1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8186 3.5039 -1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5757 2.5799 0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0038 -1.6675 0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4584 1.8662 -0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0258 -2.3936 0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 23 1 0 0 0 0
3 8 1 0 0 0 0
4 8 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 7 2 0 0 0 0
6 19 1 0 0 0 0
7 21 1 0 0 0 0
8 24 1 0 0 0 0
9 20 3 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 16 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 20 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 17 1 0 0 0 0
14 33 1 0 0 0 0
15 18 2 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 19 2 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 25 1 0 0 0 0
23 26 2 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
M CHG 2 3 -1 8 1
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-N-ethylanilino]propanenitrile
4.2 InChI
InChI=1S/C17H15Cl2N5O2/c1-2-23(9-3-8-20)13-6-4-12(5-7-13)21-22-17-15(18)10-14(24(25)26)11-16(17)19/h4-7,10-11H,2-3,9H2,1H3
4.3 InChIKey
KHZRTXVUEZJYNE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CCC#N)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl
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)
