Free Chemical Databases
-
[Synonyms]
NSC70410
7151-24-8
[Structure]
[ Properties Computed from Structure]
Molecular Weight 167.16196 [g/mol] Molecular Formula C8H9NO3 XLogP 0 H-Bond Donor 1 H-Bond Acceptor 3 Rotatable Bond Count 0 Tautomer Count 3 Exact Mass 167.058243 MonoIsotopic Mass 167.058243 Topological Polar Surface Area 57.6 Heavy Atom Count 12 Formal Charge 0 Complexity 246 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 2 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 2-hydroxy-3a,4,7,7a-tetrahydroisoindole-1,3-dione
Canonical SMILES: C1C=CCC2C1C(=O)N(C2=O)O
InChI: InChI=1/C8H9NO3/c10-7-5-3-1-2-4-6(5)8(11)9(7)12/h1-2,5-6,12H,3-4H2
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