2-(2,6-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

C17H17NO4 — CID 5107118

IUPAC2-(2,6-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCc1cccc(C)c1N1C(=O)C2C3C=CC(CO)(O3)C2C1=O
InChIInChI=1S/C17H17NO4/c1-9-4-3-5-10(2)14(9)18-15(20)12-11-6-7-17(8-19,22-11)13(12)16(18)21/h3-7,11-13,19H,8H2,1-2H3
InChIKeyPDLGZOXWARFKQD-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.11
Rot. Bonds2

About 2-(2,6-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

2-(2,6-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 5107118) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-(2,6-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID5107118
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name2-(2,6-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCc1cccc(C)c1N1C(=O)C2C3C=CC(CO)(O3)C2C1=O
InChIInChI=1S/C17H17NO4/c1-9-4-3-5-10(2)14(9)18-15(20)12-11-6-7-17(8-19,22-11)13(12)16(18)21/h3-7,11-13,19H,8H2,1-2H3
InChIKeyPDLGZOXWARFKQD-UHFFFAOYSA-N
XLogP1.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 2-(2,6-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 5107118) is 2-(2,6-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is Cc1cccc(C)c1N1C(=O)C2C3C=CC(CO)(O3)C2C1=O.
What is the InChIKey of 2-(2,6-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is PDLGZOXWARFKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-9-4-3-5-10(2)14(9)18-15(20)12-11-6-7-17(8-19,22-11)13(12)16(18)21/h3-7,11-13,19H,8H2,1-2H3.
What are the key properties of 2-(2,6-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
2-(2,6-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 299.33 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 5107118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).