2-(1,3-benzodioxol-5-yl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

C17H15NO5 — CID 612408

IUPAC2-(1,3-benzodioxol-5-yl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESCC12C=CC(C)(O1)C1C(=O)N(c3ccc4c(c3)OCO4)C(=O)C12
InChIInChI=1S/C17H15NO5/c1-16-5-6-17(2,23-16)13-12(16)14(19)18(15(13)20)9-3-4-10-11(7-9)22-8-21-10/h3-7,12-13H,8H2,1-2H3
InChIKeyKPRWGJNSDYUMCT-UHFFFAOYSA-N
MW313.31 g/mol
LogP1.64
Rot. Bonds1

About 2-(1,3-benzodioxol-5-yl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

2-(1,3-benzodioxol-5-yl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 612408) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
PubChem CID612408
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name2-(1,3-benzodioxol-5-yl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESCC12C=CC(C)(O1)C1C(=O)N(c3ccc4c(c3)OCO4)C(=O)C12
InChIInChI=1S/C17H15NO5/c1-16-5-6-17(2,23-16)13-12(16)14(19)18(15(13)20)9-3-4-10-11(7-9)22-8-21-10/h3-7,12-13H,8H2,1-2H3
InChIKeyKPRWGJNSDYUMCT-UHFFFAOYSA-N
XLogP1.64
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(1,3-benzodioxol-5-yl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (CID 612408) is 2-(1,3-benzodioxol-5-yl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is CC12C=CC(C)(O1)C1C(=O)N(c3ccc4c(c3)OCO4)C(=O)C12.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is KPRWGJNSDYUMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-16-5-6-17(2,23-16)13-12(16)14(19)18(15(13)20)9-3-4-10-11(7-9)22-8-21-10/h3-7,12-13H,8H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
2-(1,3-benzodioxol-5-yl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 313.31 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 612408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).