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15052-28-5 | 2,5-Cyclohexadiene-1,4-dione, 2,6-bis(1,1-dimethylethyl)-, 4-oxime
CAS No: 15052-28-5 Catalog No: AG001MP4 MDL No:
Product Description
Catalog Number:
AG001MP4
Chemical Name:
2,5-Cyclohexadiene-1,4-dione, 2,6-bis(1,1-dimethylethyl)-, 4-oxime
CAS Number:
15052-28-5
Molecular Formula:
C14H21NO2
Molecular Weight:
235.3220
IUPAC Name:
2,6-ditert-butyl-4-nitrosophenol
InChI:
InChI=1S/C14H21NO2/c1-13(2,3)10-7-9(15-17)8-11(12(10)16)14(4,5)6/h7-8,16H,1-6H3
InChI Key:
JLOKPJOOVQELMO-UHFFFAOYSA-N
SMILES:
ON=C1C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C
EC Number:
213-470-9
NSC Number:
677540
Properties
Complexity:
251
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
235.157g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
235.327g/mol
Monoisotopic Mass:
235.157g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
49.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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