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99893-31-9 | 3-Pyrazolidinone, 4-[(acetyloxy)methyl]-1-phenyl-
CAS No: 99893-31-9 Catalog No: AG003W0J MDL No:
Product Description
Catalog Number:
AG003W0J
Chemical Name:
3-Pyrazolidinone, 4-[(acetyloxy)methyl]-1-phenyl-
CAS Number:
99893-31-9
Molecular Formula:
C12H14N2O3
Molecular Weight:
234.2512
IUPAC Name:
(3-oxo-1-phenylpyrazolidin-4-yl)methyl acetate
InChI:
InChI=1S/C12H14N2O3/c1-9(15)17-8-10-7-14(13-12(10)16)11-5-3-2-4-6-11/h2-6,10H,7-8H2,1H3,(H,13,16)
InChI Key:
WXQSXTVEIPZADS-UHFFFAOYSA-N
SMILES:
CC(=O)OCC1CN(NC1=O)c1ccccc1
Properties
Complexity:
300
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
234.1g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
234.255g/mol
Monoisotopic Mass:
234.1g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
58.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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