2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)ethyl benzoate

C17H17NO5 — CID 118895036

IUPAC2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)ethyl benzoate
SMILESO=C(OCCN1C(=O)C2C3CCC(O3)C2C1=O)c1ccccc1
InChIInChI=1S/C17H17NO5/c19-15-13-11-6-7-12(23-11)14(13)16(20)18(15)8-9-22-17(21)10-4-2-1-3-5-10/h1-5,11-14H,6-9H2
InChIKeyFKRDIFIMPFYXQD-UHFFFAOYSA-N
MW315.32 g/mol
LogP1.01
Rot. Bonds4

About 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)ethyl benzoate

2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)ethyl benzoate (PubChem CID 118895036) has the molecular formula C17H17NO5 and a molecular weight of 315.32 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)ethyl benzoate.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)ethyl benzoate
PubChem CID118895036
Molecular FormulaC17H17NO5
Molecular Weight315.32 g/mol
Exact Mass315.11
IUPAC Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)ethyl benzoate
SMILESO=C(OCCN1C(=O)C2C3CCC(O3)C2C1=O)c1ccccc1
InChIInChI=1S/C17H17NO5/c19-15-13-11-6-7-12(23-11)14(13)16(20)18(15)8-9-22-17(21)10-4-2-1-3-5-10/h1-5,11-14H,6-9H2
InChIKeyFKRDIFIMPFYXQD-UHFFFAOYSA-N
XLogP1.01
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)ethyl benzoate?
The IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)ethyl benzoate (CID 118895036) is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)ethyl benzoate.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)ethyl benzoate?
The canonical SMILES for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)ethyl benzoate is O=C(OCCN1C(=O)C2C3CCC(O3)C2C1=O)c1ccccc1.
What is the InChIKey of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)ethyl benzoate?
The InChIKey is FKRDIFIMPFYXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c19-15-13-11-6-7-12(23-11)14(13)16(20)18(15)8-9-22-17(21)10-4-2-1-3-5-10/h1-5,11-14H,6-9H2.
What are the key properties of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)ethyl benzoate?
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)ethyl benzoate has a molecular weight of 315.32 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)ethyl benzoate is sourced from PubChem (CID 118895036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).