CAS 39562-25-9

1 2D Structure

CAS 39562-25-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

propan-2-yl (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate

2.1.2 InChI

InChI=1S/C14H15NO5/c1-9(2)20-14(17)13(10(3)16)8-11-5-4-6-12(7-11)15(18)19/h4-9H,1-3H3/b13-8+

2.1.3 InChI Key

KSZOTXZFYCRWQK-MDWZMJQESA-N

2.1.4 Canonical SMILES

CC(C)OC(=O)C(=CC1=CC(=CC=C1)[N+](=O)[O-])C(=O)C

2.1.5 Isomeric SMILES

CC(C)OC(=O)/C(=C/C1=CC(=CC=C1)[N+](=O)[O-])/C(=O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 39562-25-9

2. Isopropyl 2-(3-nitrobenzylidene)acetoacetate

3. (e)-isopropyl 2-(3-nitrobenzylidene)-3-oxobutanoate

4. 118431-04-2

5. Propan-2-yl (2e)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate

6. 2-(3-nitrobenzylidene)acetoacetate

7. Chlorisondaminediiodide

8. Schembl1499796

9. Bcp23317

10. Ac7513

11. Stl430445

12. Akos015890679

13. Ac-4734

14. As-18336

15. Isopropyl 2-(3-nitrobenzylidene)acetacetate

16. Am20040370

17. Q-103446

18. Z56754437

19. Alpha-acetyl-3-nitrobenzeneacrylic Acid Isopropyl Ester

20. Propan-2-yl (2e)-2-(3-nitrobenzylidene)-3-oxobutanoate

2.3 Create Date

2005-07-15

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₅NO₅
Molecular Weight	277.27 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	89.2
Heavy Atom Count	20
Formal Charge	0
Complexity	422
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

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