3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
-1.2097 -0.6685 1.2337 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5805 -2.9913 -0.3180 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6889 -0.6609 -0.3315 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0221 0.5854 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7051 0.5814 0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0638 -0.7121 0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0712 -1.8907 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6975 -1.8576 0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6507 1.8169 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0475 1.8094 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0520 -0.6472 -0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9873 3.0238 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6850 3.0200 0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1272 -1.3301 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4706 -0.6806 0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1772 -0.0562 -0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5220 0.5448 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7451 0.1135 -1.8922 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2360 -2.8183 0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6650 1.8713 -0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9727 1.8409 0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7100 -0.1283 -0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0614 -0.1525 -1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4383 -1.6616 -0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4875 3.9644 -0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1620 3.9575 0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7877 -1.3576 -0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2240 -2.3708 0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9041 -0.7328 1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5098 1.6226 -0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2962 0.0880 -0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8114 0.3985 0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4324 -0.4197 -2.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7598 1.1748 -2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7373 -0.2510 -2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 14 1 0 0 0 0
2 7 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 9 2 0 0 0 0
5 6 1 0 0 0 0
5 10 2 0 0 0 0
6 8 2 0 0 0 0
7 8 1 0 0 0 0
8 19 1 0 0 0 0
9 12 1 0 0 0 0
9 20 1 0 0 0 0
10 13 1 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 13 2 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 16 2 0 0 0 0
15 29 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-methyl-4-(3-methylbut-2-enoxy)quinolin-2-one
4.2 InChI
InChI=1S/C15H17NO2/c1-11(2)8-9-18-14-10-15(17)16(3)13-7-5-4-6-12(13)14/h4-8,10H,9H2,1-3H3
4.3 InChIKey
MADRTKVOWFLSFO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCOC1=CC(=O)N(C2=CC=CC=C21)C)C
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)
