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94129-35-8 | Isoquinoline, 2-acetyl-1-(1-acetyl-2-oxopropyl)-1,2-dihydro-
CAS No: 94129-35-8 Catalog No: AG005U87 MDL No:
Product Description
Catalog Number:
AG005U87
Chemical Name:
Isoquinoline, 2-acetyl-1-(1-acetyl-2-oxopropyl)-1,2-dihydro-
CAS Number:
94129-35-8
Molecular Formula:
C16H17NO3
Molecular Weight:
271.3111
IUPAC Name:
3-(2-acetyl-1H-isoquinolin-1-yl)pentane-2,4-dione
InChI:
InChI=1S/C16H17NO3/c1-10(18)15(11(2)19)16-14-7-5-4-6-13(14)8-9-17(16)12(3)20/h4-9,15-16H,1-3H3
InChI Key:
VIZXBUQSYSOCPJ-UHFFFAOYSA-N
SMILES:
CC(=O)N1C=Cc2c(C1C(C(=O)C)C(=O)C)cccc2
Properties
Complexity:
441
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
271.121g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
271.316g/mol
Monoisotopic Mass:
271.121g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1
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