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Home > Indoles and Oxindole > 114450-96-3
114450-96-3 | 1H-Isoindole-1,3(2H)-dione, hexahydro-2-(4-hydroxyphenyl)-4-methyl-
CAS No: 114450-96-3 Catalog No: AG000EEG MDL No:
Product Description
Catalog Number:
AG000EEG
Chemical Name:
1H-Isoindole-1,3(2H)-dione, hexahydro-2-(4-hydroxyphenyl)-4-methyl-
CAS Number:
114450-96-3
Molecular Formula:
C15H17NO3
Molecular Weight:
259.3004
IUPAC Name:
2-(4-hydroxyphenyl)-4-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
InChI:
InChI=1S/C15H17NO3/c1-9-3-2-4-12-13(9)15(19)16(14(12)18)10-5-7-11(17)8-6-10/h5-9,12-13,17H,2-4H2,1H3
InChI Key:
JZFMZNRIKIVITN-UHFFFAOYSA-N
SMILES:
Oc1ccc(cc1)N1C(=O)C2C(C1=O)C(C)CCC2
Properties
Complexity:
387
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
259.121g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
259.305g/mol
Monoisotopic Mass:
259.121g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
57.6A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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