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113681-06-4 | 3,5,8(2H)-Isoquinolinetrione, 7-(1,1-dimethylethyl)-
CAS No: 113681-06-4 Catalog No: AG0009A0 MDL No:
Product Description
Catalog Number:
AG0009A0
Chemical Name:
3,5,8(2H)-Isoquinolinetrione, 7-(1,1-dimethylethyl)-
CAS Number:
113681-06-4
Molecular Formula:
C13H13NO3
Molecular Weight:
231.2472
IUPAC Name:
7-tert-butyl-2H-isoquinoline-3,5,8-trione
InChI:
InChI=1S/C13H13NO3/c1-13(2,3)9-5-10(15)7-4-11(16)14-6-8(7)12(9)17/h4-6H,1-3H3,(H,14,16)
InChI Key:
GBGDEVKAAUPQPD-UHFFFAOYSA-N
SMILES:
CC(C1=CC(=O)c2c(C1=O)c[nH]c(=O)c2)(C)C
Properties
Complexity:
527
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
231.09g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
231.251g/mol
Monoisotopic Mass:
231.09g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
63.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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