CAS No.: 81810-66-4 — Quinocetone (-)

1. Primary Information

English name:	Quinocetone
CAS No.:	81810-66-4
Molecular formula:	C₁₈H₁₄N₂O₃
Molecular weight:	306.3 g/mol
SMILES:	CC1=C([N+](=O)C2=CC=CC=C2N1[O-])C(=O)C=CC3=CC=CC=C3
Structural class:
Other identifiers:	quinocetone

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥98%	160	2-8℃	in stock	-
Kehua Intelligence	5mg	CP:≥99.42%;IE:≥99.68%atomD	3360	2-8℃	in stock	-
Kehua Intelligence	10mg	CP:≥99.42%;IE:≥99.68%atomD	5600	2-8℃	in stock	-
Kehua Intelligence	25g	≥98%(HPLC)	52	2-8℃	in stock	-
Kehua Intelligence	100g	≥98%(HPLC)	136	2-8℃	in stock	-
Kehua Intelligence	500g	≥98%(HPLC)	456	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 37 39 0 0 0 0 0 0 0999 V2000 3.2161 2.3929 1.5996 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0929 -1.5988 -1.5444 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6241 1.2107 -2.3808 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6950 1.3829 0.7281 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5837 -0.6381 -0.8545 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4440 0.1900 0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9076 -0.8322 -0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4371 1.5682 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8479 0.6152 -0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7195 -0.0271 1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6082 -2.0237 -0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7666 2.9191 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4844 0.7409 -1.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4222 -1.2134 0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 -2.2097 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6056 0.2571 -0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8639 0.3356 -0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0563 -0.1020 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9090 -0.9948 0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3008 0.3881 -0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0375 -1.4093 1.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4291 -0.0264 0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2974 -0.9250 1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1991 0.7218 1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1941 -2.8164 -1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1727 3.0276 -0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 3.7326 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5307 3.0630 1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4139 -3.1306 -0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4047 -1.3552 1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3497 -0.1272 0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0618 0.7556 -1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9521 -1.4140 1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4196 1.0896 -1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9362 -2.1130 2.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4104 0.3505 -0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1761 -1.2486 1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 13 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 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 24 1 0 0 0 0 11 15 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 14 30 1 0 0 0 0 15 29 1 0 0 0 0 16 17 2 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 33 1 0 0 0 0 20 22 2 0 0 0 0 20 34 1 0 0 0 0 21 23 2 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 M CHG 2 1 -1 5 1

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(E)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-3-phenylprop-2-en-1-one

4.2 InChI

InChI=1S/C18H14N2O3/c1-13-18(17(21)12-11-14-7-3-2-4-8-14)20(23)16-10-6-5-9-15(16)19(13)22/h2-12H,1H3/b12-11+

4.3 InChIKey

IOKWXGMNRWVQHX-VAWYXSNFSA-N

4.4 Canonical SMILES

CC1=C([N+](=O)C2=CC=CC=C2N1[O-])C(=O)C=CC3=CC=CC=C3

4.5 Isomeric SMILES

CC1=C([N+](=O)C2=CC=CC=C2N1[O-])C(=O)/C=C/C3=CC=CC=C3

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

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)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)