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203917-60-6 | 3(2H)-Isoxazolone, 2-methyl-5-phenyl-4-(2-propyn-1-yl)-
CAS No: 203917-60-6 Catalog No: AG00296S MDL No:
Product Description
Catalog Number:
AG00296S
Chemical Name:
3(2H)-Isoxazolone, 2-methyl-5-phenyl-4-(2-propyn-1-yl)-
CAS Number:
203917-60-6
Molecular Formula:
C13H11NO2
Molecular Weight:
213.2319
IUPAC Name:
2-methyl-5-phenyl-4-prop-2-ynyl-1,2-oxazol-3-one
InChI:
InChI=1S/C13H11NO2/c1-3-7-11-12(16-14(2)13(11)15)10-8-5-4-6-9-10/h1,4-6,8-9H,7H2,2H3
InChI Key:
YEHVIEGSYHUBFX-UHFFFAOYSA-N
SMILES:
C#CCc1c(on(c1=O)C)c1ccccc1
Properties
Complexity:
369
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
213.079g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
213.236g/mol
Monoisotopic Mass:
213.079g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
29.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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