3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
18 19 0 0 0 0 0 0 0999 V2000
0.6758 1.8228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7414 -2.2004 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9909 1.4443 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0057 -0.4682 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3058 0.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3359 -0.8500 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0413 -1.4181 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6436 1.2906 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3724 -1.0093 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6735 0.3473 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2983 0.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8538 -2.4874 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9025 2.3477 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1702 -1.7458 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7089 0.6752 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3590 -0.0886 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7295 -2.4197 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0782 -2.9605 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 5 1 0 0 0 0
2 6 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 2 0 0 0 0
5 8 2 0 0 0 0
6 11 2 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 10 2 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
cinnolin-4-amine
4.2 InChI
InChI=1S/C8H7N3/c9-7-5-10-11-8-4-2-1-3-6(7)8/h1-5H,(H2,9,11)
4.3 InChIKey
DODZTSARNRLOKY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CN=N2)N
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)