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88235-15-8 | 2(3H)-Benzoxazolone, 3-(3-methyl-1-oxobutyl)-
CAS No: 88235-15-8 Catalog No: AG004AWU MDL No:
Product Description
Catalog Number:
AG004AWU
Chemical Name:
2(3H)-Benzoxazolone, 3-(3-methyl-1-oxobutyl)-
CAS Number:
88235-15-8
Molecular Formula:
C12H13NO3
Molecular Weight:
219.2365
IUPAC Name:
3-(3-methylbutanoyl)-1,3-benzoxazol-2-one
InChI:
InChI=1S/C12H13NO3/c1-8(2)7-11(14)13-9-5-3-4-6-10(9)16-12(13)15/h3-6,8H,7H2,1-2H3
InChI Key:
MYLWXBKCKPGBRK-UHFFFAOYSA-N
SMILES:
CC(CC(=O)n1c(=O)oc2c1cccc2)C
Properties
Complexity:
301
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
219.09g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
219.24g/mol
Monoisotopic Mass:
219.09g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
46.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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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