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

C15H11NO5 — CID 4990142

IUPAC2-(1,3-benzodioxol-5-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1C2C3C=CC(O3)C2C(=O)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C15H11NO5/c17-14-12-9-3-4-10(21-9)13(12)15(18)16(14)7-1-2-8-11(5-7)20-6-19-8/h1-5,9-10,12-13H,6H2
InChIKeyNCCNODYUTCPTTK-UHFFFAOYSA-N
MW285.26 g/mol
LogP0.86
Rot. Bonds1

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

2-(1,3-benzodioxol-5-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 4990142) has the molecular formula C15H11NO5 and a molecular weight of 285.26 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID4990142
Molecular FormulaC15H11NO5
Molecular Weight285.26 g/mol
Exact Mass285.06
IUPAC Name2-(1,3-benzodioxol-5-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1C2C3C=CC(O3)C2C(=O)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C15H11NO5/c17-14-12-9-3-4-10(21-9)13(12)15(18)16(14)7-1-2-8-11(5-7)20-6-19-8/h1-5,9-10,12-13H,6H2
InChIKeyNCCNODYUTCPTTK-UHFFFAOYSA-N
XLogP0.86
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 50.86
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'}

Analyze 2-(1,3-benzodioxol-5-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione with MolForge

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Related Compounds

(1R,2R,6R,7R,8S,10R)-4-(1,3-benzodioxol-5-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99721084
2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)phenyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 59018506
(3aR,4S,7S,7aS)-2-(1,3-benzodioxol-5-yl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98198638
(1R,2R,6S,7R)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23309432
(3aR,4S,7S,7aR)-2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98367211
(7aS)-2-naphthalen-2-yl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;methane
CID 159061016
(1R,2R,6R,7R)-4-(1,3-benzodioxol-5-yl)-10-[bis(4-methylphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98157541
(3aR,4R,7R,7aR)-2-(4-methylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 99724475
(3aS,4R,7S,7aR)-2-(4-chlorophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 1489201
(1R,2S,6S,7S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11903024
(1R,2R,6R,7R)-4-[4-(1,3-benzodioxol-5-yloxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124763067
(3aS,4R,7R,7aS)-2-(3-methylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98171097

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 4990142) is 2-(1,3-benzodioxol-5-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is O=C1C2C3C=CC(O3)C2C(=O)N1c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is NCCNODYUTCPTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO5/c17-14-12-9-3-4-10(21-9)13(12)15(18)16(14)7-1-2-8-11(5-7)20-6-19-8/h1-5,9-10,12-13H,6H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
2-(1,3-benzodioxol-5-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 285.26 g/mol, XLogP of 0.86, 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)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 4990142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).