3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
22 23 0 0 0 0 0 0 0999 V2000
-2.6036 -1.6614 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6035 1.6614 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3847 -0.5938 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3848 0.5939 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7862 -0.5043 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7863 0.5043 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2700 -1.8364 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2700 1.8364 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4200 0.7385 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4200 -0.7386 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6634 1.9066 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6634 -1.9067 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2648 -2.7811 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2647 2.7811 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5048 0.8108 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5048 -0.8109 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1581 2.8736 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1580 -2.8738 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6099 -1.5526 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2189 -2.5934 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2187 2.5935 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6098 1.5528 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 19 1 0 0 0 0
1 20 1 0 0 0 0
2 6 1 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
5 9 2 0 0 0 0
6 10 2 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
8 11 2 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
naphthalene-1,5-diamine
4.2 InChI
InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2
4.3 InChIKey
KQSABULTKYLFEV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=C(C=CC=C2N)C(=C1)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)