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99911-03-2 | 1,3(2H,4H)-Isoquinolinedione, 7,8-diamino-4,4-dimethyl-
CAS No: 99911-03-2 Catalog No: AG003VLU MDL No:
Product Description
Catalog Number:
AG003VLU
Chemical Name:
1,3(2H,4H)-Isoquinolinedione, 7,8-diamino-4,4-dimethyl-
CAS Number:
99911-03-2
Molecular Formula:
C11H13N3O2
Molecular Weight:
219.2398
IUPAC Name:
7,8-diamino-4,4-dimethylisoquinoline-1,3-dione
InChI:
InChI=1S/C11H13N3O2/c1-11(2)5-3-4-6(12)8(13)7(5)9(15)14-10(11)16/h3-4H,12-13H2,1-2H3,(H,14,15,16)
InChI Key:
JBEITPZFEQEJLB-UHFFFAOYSA-N
SMILES:
O=C1NC(=O)c2c(C1(C)C)ccc(c2N)N
Properties
Complexity:
340
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
219.101g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
219.244g/mol
Monoisotopic Mass:
219.101g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
98.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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