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99911-28-1 | 1,3(2H,4H)-Isoquinolinedione, 7-amino-4,4-dimethyl-8-nitro-
CAS No: 99911-28-1 Catalog No: AG003VLS MDL No:
Product Description
Catalog Number:
AG003VLS
Chemical Name:
1,3(2H,4H)-Isoquinolinedione, 7-amino-4,4-dimethyl-8-nitro-
CAS Number:
99911-28-1
Molecular Formula:
C11H11N3O4
Molecular Weight:
249.2227
IUPAC Name:
7-amino-4,4-dimethyl-8-nitroisoquinoline-1,3-dione
InChI:
InChI=1S/C11H11N3O4/c1-11(2)5-3-4-6(12)8(14(17)18)7(5)9(15)13-10(11)16/h3-4H,12H2,1-2H3,(H,13,15,16)
InChI Key:
IIFNPGLZPCSZAF-UHFFFAOYSA-N
SMILES:
O=C1NC(=O)c2c(C1(C)C)ccc(c2[N+](=O)[O-])N
Properties
Complexity:
415
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
249.075g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
249.226g/mol
Monoisotopic Mass:
249.075g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
118A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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