2-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C15H15NO3 — CID 2827893

IUPAC2-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)C3C4CCC(O4)C3C2=O)cc1
InChIInChI=1S/C15H15NO3/c1-8-2-4-9(5-3-8)16-14(17)12-10-6-7-11(19-10)13(12)15(16)18/h2-5,10-13H,6-7H2,1H3
InChIKeyLIAKMLFGWZZSDZ-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.66
Rot. Bonds1

About 2-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

2-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 2827893) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID2827893
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name2-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)C3C4CCC(O4)C3C2=O)cc1
InChIInChI=1S/C15H15NO3/c1-8-2-4-9(5-3-8)16-14(17)12-10-6-7-11(19-10)13(12)15(16)18/h2-5,10-13H,6-7H2,1H3
InChIKeyLIAKMLFGWZZSDZ-UHFFFAOYSA-N
XLogP1.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 2-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 2827893) is 2-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 2-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 2-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is Cc1ccc(N2C(=O)C3C4CCC(O4)C3C2=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is LIAKMLFGWZZSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-8-2-4-9(5-3-8)16-14(17)12-10-6-7-11(19-10)13(12)15(16)18/h2-5,10-13H,6-7H2,1H3.
What are the key properties of 2-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
2-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 257.29 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 2827893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).