3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
20 21 0 0 0 0 0 0 0999 V2000
-2.0284 1.3622 0.1084 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8602 -0.9899 0.0544 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1314 -2.1363 0.0107 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3691 1.3180 -0.1826 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1632 0.3234 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9153 -0.8599 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2214 0.2002 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8209 1.5649 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3181 -0.7907 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2146 1.6229 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2166 -2.0621 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9617 0.4473 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2799 2.5067 0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9166 -1.6982 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7245 -3.0205 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7180 2.5854 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0465 0.4946 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7078 2.1260 0.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6829 2.2590 -0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8783 1.0527 0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 7 1 0 0 0 0
1 18 1 0 0 0 0
2 3 1 0 0 0 0
2 7 2 0 0 0 0
3 11 2 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
6 9 2 0 0 0 0
6 11 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
10 12 2 0 0 0 0
10 16 1 0 0 0 0
11 15 1 0 0 0 0
12 17 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
phthalazin-1-ylhydrazine
4.2 InChI
InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)
4.3 InChIKey
RPTUSVTUFVMDQK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C=NN=C2NN
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)