2-(2,4-dimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C16H15NO3 — CID 2844141

IUPAC2-(2,4-dimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)C3C4C=CC(O4)C3C2=O)c(C)c1
InChIInChI=1S/C16H15NO3/c1-8-3-4-10(9(2)7-8)17-15(18)13-11-5-6-12(20-11)14(13)16(17)19/h3-7,11-14H,1-2H3
InChIKeyXCJIHYAZJOHNIN-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.75
Rot. Bonds1

About 2-(2,4-dimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

2-(2,4-dimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 2844141) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID2844141
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name2-(2,4-dimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)C3C4C=CC(O4)C3C2=O)c(C)c1
InChIInChI=1S/C16H15NO3/c1-8-3-4-10(9(2)7-8)17-15(18)13-11-5-6-12(20-11)14(13)16(17)19/h3-7,11-14H,1-2H3
InChIKeyXCJIHYAZJOHNIN-UHFFFAOYSA-N
XLogP1.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2,4-dimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 2-(2,4-dimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 2844141) is 2-(2,4-dimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 2-(2,4-dimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is Cc1ccc(N2C(=O)C3C4C=CC(O4)C3C2=O)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is XCJIHYAZJOHNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-8-3-4-10(9(2)7-8)17-15(18)13-11-5-6-12(20-11)14(13)16(17)19/h3-7,11-14H,1-2H3.
What are the key properties of 2-(2,4-dimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
2-(2,4-dimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 269.30 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 2844141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).