CAS 263707-16-0

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Also known as: 263707-16-0, Esi-09, Cid 6077765, Chembl3260990, 3-isoxazolepropanenitrile, alpha-[2-(3-chlorophenyl)hydrazinylidene]-5-(1,1-dimethylethyl)-beta-oxo-, Schembl15188827

Molecular Formula

C₁₆H₁₅ClN₄O₂

Molecular Weight

330.77 g/mol

InChI Key

DXEATJQGQHDURZ-DEDYPNTBSA-N

1 2D Structure

CAS 263707-16-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(3-chloroanilino)-2-oxoethanimidoyl cyanide

2.1.2 InChI

InChI=1S/C16H15ClN4O2/c1-16(2,3)14-8-12(21-23-14)15(22)13(9-18)20-19-11-6-4-5-10(17)7-11/h4-8,19H,1-3H3/b20-13+

2.1.3 InChI Key

DXEATJQGQHDURZ-DEDYPNTBSA-N

2.1.4 Canonical SMILES

CC(C)(C)C1=CC(=NO1)C(=O)C(=NNC2=CC(=CC=C2)Cl)C#N

2.1.5 Isomeric SMILES

CC(C)(C)C1=CC(=NO1)C(=O)/C(=N/NC2=CC(=CC=C2)Cl)/C#N

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 3-(5-tert-butylisoxazol-3-yl)-2-((3-chlorophenyl)hydrazono)-3-oxopropionitrile

2. Esi-09

2.2.2 Depositor-Supplied Synonyms

1. 263707-16-0

2. Esi-09

3. Cid 6077765

4. Chembl3260990

5. 3-isoxazolepropanenitrile, Alpha-[2-(3-chlorophenyl)hydrazinylidene]-5-(1,1-dimethylethyl)-beta-oxo-

6. Schembl15188827

7. Ex-a5776

8. Bdbm50011360

9. Ccg-50119

10. S7499

11. Akos025147317

12. Cs-3420

13. Ncgc00350413-05

14. Ac-32012

15. As-74500

16. Hy-16704

17. B4814

18. A14233

19. Sr-01000639519-1

20. 2-(5-(tert-butyl)isoxazol-3-yl)-n-(3-chlorophenyl)-2-oxoacetohydrazonoyl Cyanide

21. 2-(5-tert-butyl-1,2-oxazol-3-yl)-n-(3-chlorophenyl)-2-oxoethanecarbohydrazonoyl Cyanide

2.3 Create Date

2005-09-14

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₅ClN₄O₂
Molecular Weight	330.77 g/mol
XLogP3	5.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	330.0883534 g/mol
Monoisotopic Mass	330.0883534 g/mol
Topological Polar Surface Area	91.3 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	520
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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