3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
18 19 0 0 0 0 0 0 0999 V2000
3.8099 -1.1928 0.0011 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.4164 2.7626 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3871 -1.7127 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5355 0.5417 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3479 -0.8564 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5721 1.4064 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9567 -1.3422 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8486 1.0312 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8660 0.8932 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0581 -0.4828 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9214 0.1513 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6387 -1.1995 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1163 -2.4199 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0537 2.0990 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7204 1.5657 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9431 0.5123 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4368 -1.9346 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2914 3.1871 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 6 1 0 0 0 0
2 18 1 0 0 0 0
3 5 1 0 0 0 0
3 12 2 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
5 7 1 0 0 0 0
6 9 2 0 0 0 0
7 10 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 10 1 0 0 0 0
9 15 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
7-bromoquinolin-5-ol
4.2 InChI
InChI=1S/C9H6BrNO/c10-6-4-8-7(9(12)5-6)2-1-3-11-8/h1-5,12H
4.3 InChIKey
DSLUBMAJPKDQJM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=C(C=C(C=C2O)Br)N=C1
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)