3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
22 23 0 0 0 0 0 0 0999 V2000
-3.0375 1.4221 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0374 -1.4222 -0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6075 0.7077 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6075 -0.7076 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6177 1.3945 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6175 -1.3944 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8252 0.6958 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8251 -0.6959 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8324 1.3944 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8325 -1.3944 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0401 0.6959 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0402 -0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6266 2.4835 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6263 -2.4834 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8566 2.4822 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8567 -2.4822 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9806 1.2391 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9808 -1.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9293 0.9492 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0136 2.4335 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9291 -0.9494 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0136 -2.4336 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 19 1 0 0 0 0
1 20 1 0 0 0 0
2 8 1 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 2 0 0 0 0
4 6 1 0 0 0 0
4 10 2 0 0 0 0
5 7 2 0 0 0 0
5 13 1 0 0 0 0
6 8 2 0 0 0 0
6 14 1 0 0 0 0
7 8 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 12 2 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-2,3-diamine
4.2 InChI
InChI=1S/C10H10N2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6H,11-12H2
4.3 InChIKey
XTBLDMQMUSHDEN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C=C(C(=CC2=C1)N)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)