3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
5.9600 -1.3547 0.0056 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.2142 2.8914 -1.2059 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3020 3.0364 1.0607 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0967 -1.2826 -0.0046 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1083 1.1314 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7426 -0.0941 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9877 -0.0734 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2791 1.1356 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2497 -1.2755 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1840 -0.2137 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8861 2.4069 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3926 -0.1032 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9541 -2.4762 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8768 -0.2562 -1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8822 -0.2868 1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9646 -0.4445 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9697 2.4253 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0714 -1.3182 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2668 -0.3716 -1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2723 -0.4022 1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3508 -2.5061 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4508 -0.5682 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7557 2.9346 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9607 2.2825 0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5443 3.0551 0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9706 0.8183 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4127 -3.4204 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3477 -0.2001 -2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3574 -0.2548 2.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7950 -0.4018 -2.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8049 -0.4563 2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8572 -3.4679 -0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8036 -1.1289 0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9104 0.4251 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7997 -1.1055 -0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6776 3.7559 -1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 17 1 0 0 0 0
2 36 1 0 0 0 0
3 17 2 0 0 0 0
4 6 2 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
5 8 2 0 0 0 0
5 11 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 12 1 0 0 0 0
8 17 1 0 0 0 0
9 13 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 18 2 0 0 0 0
12 26 1 0 0 0 0
13 21 2 0 0 0 0
13 27 1 0 0 0 0
14 19 1 0 0 0 0
14 28 1 0 0 0 0
15 20 2 0 0 0 0
15 29 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
16 22 1 0 0 0 0
18 21 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
6-bromo-3-methyl-2-(4-methylphenyl)quinoline-4-carboxylic acid
4.2 InChI
InChI=1S/C18H14BrNO2/c1-10-3-5-12(6-4-10)17-11(2)16(18(21)22)14-9-13(19)7-8-15(14)20-17/h3-9H,1-2H3,(H,21,22)
4.3 InChIKey
IJKOKQJXLDYBKI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)Br)C(=C2C)C(=O)O
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)
