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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 81810-66-4, 2-cinnamoyl-3-methylquinoxaline 1,4-dioxide, (e)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-3-phenylprop-2-en-1-one, 85108-59-4, (e)-1-(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)-3-phenylprop-2-en-1-one, Nsc621477

Molecular Formula

C₁₈H₁₄N₂O₃

Molecular Weight

306.3 g/mol

InChI Key

IOKWXGMNRWVQHX-VAWYXSNFSA-N

1 2D Structure

Quinocetone

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 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+

2.1.3 InChI Key

IOKWXGMNRWVQHX-VAWYXSNFSA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 81810-66-4

2. 2-cinnamoyl-3-methylquinoxaline 1,4-dioxide

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

4. 85108-59-4

5. (e)-1-(3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)-3-phenylprop-2-en-1-one

6. Nsc621477

7. Chembl497740

8. Zinc5810831

9. Mfcd09753267

10. Akos015889503

11. Ccg-267535

12. Nsc-621477

13. As-16001

14. Quinocetone 100 Microg/ml In Acetonitrile

15. 2-cinnamoyl-3-methylquinoxaline1,4-dioxide

16. Hy-123581

17. Cs-0083565

18. D70399

19. 3-methyl-2-(3-phenyl-1-oxo-2-propenyl)quinoxaline 1,4-dioxide

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₄N₂O₃
Molecular Weight	306.3 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	306.10044231 g/mol
Monoisotopic Mass	306.10044231 g/mol
Topological Polar Surface Area	63.4 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	547
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1