3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
18 18 0 0 0 0 0 0 0999 V2000
3.4445 -0.5852 0.0179 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8280 1.2007 0.0023 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0822 -0.8896 -0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1274 0.0446 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3186 0.1838 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7074 -1.2138 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9391 1.5862 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0957 -1.2904 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8509 -0.1229 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1750 1.0867 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1270 -2.1301 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5336 1.7117 0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5907 1.6907 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2013 2.3890 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5887 -2.2580 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9342 -0.1586 0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7177 2.0262 0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8428 -1.4719 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 18 1 0 0 0 0
2 4 1 0 0 0 0
2 10 2 0 0 0 0
3 5 2 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
5 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 9 2 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
10 17 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(NE)-N-(1-pyridin-2-ylethylidene)hydroxylamine
4.2 InChI
InChI=1S/C7H8N2O/c1-6(9-10)7-4-2-3-5-8-7/h2-5,10H,1H3/b9-6+
4.3 InChIKey
XEZORVGMRQRIMY-RMKNXTFCSA-N
4.4 Canonical SMILES
CC(=NO)C1=CC=CC=N1
4.5 Isomeric SMILES
C/C(=N\O)/C1=CC=CC=N1
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)