2-(4-hydroxyphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C15H17NO3 — CID 3132078

IUPAC2-(4-hydroxyphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1CCC2C(=O)N(c3ccc(O)cc3)C(=O)C2C1
InChIInChI=1S/C15H17NO3/c1-9-2-7-12-13(8-9)15(19)16(14(12)18)10-3-5-11(17)6-4-10/h3-6,9,12-13,17H,2,7-8H2,1H3
InChIKeyXDMUZEWQFATNPR-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.32
Rot. Bonds1

About 2-(4-hydroxyphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-(4-hydroxyphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 3132078) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID3132078
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name2-(4-hydroxyphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1CCC2C(=O)N(c3ccc(O)cc3)C(=O)C2C1
InChIInChI=1S/C15H17NO3/c1-9-2-7-12-13(8-9)15(19)16(14(12)18)10-3-5-11(17)6-4-10/h3-6,9,12-13,17H,2,7-8H2,1H3
InChIKeyXDMUZEWQFATNPR-UHFFFAOYSA-N
XLogP2.32
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-(4-hydroxyphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-(4-hydroxyphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 3132078) is 2-(4-hydroxyphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-hydroxyphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-(4-hydroxyphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CC1CCC2C(=O)N(c3ccc(O)cc3)C(=O)C2C1.
What is the InChIKey of 2-(4-hydroxyphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is XDMUZEWQFATNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-9-2-7-12-13(8-9)15(19)16(14(12)18)10-3-5-11(17)6-4-10/h3-6,9,12-13,17H,2,7-8H2,1H3.
What are the key properties of 2-(4-hydroxyphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-(4-hydroxyphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 259.30 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 3132078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).