2-(3-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C14H12FNO3 — CID 2933748

IUPAC2-(3-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1C2C3CCC(O3)C2C(=O)N1c1cccc(F)c1
InChIInChI=1S/C14H12FNO3/c15-7-2-1-3-8(6-7)16-13(17)11-9-4-5-10(19-9)12(11)14(16)18/h1-3,6,9-12H,4-5H2
InChIKeyNPACSOMNMYSVDQ-UHFFFAOYSA-N
MW261.25 g/mol
LogP1.49
Rot. Bonds1

About 2-(3-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

2-(3-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 2933748) has the molecular formula C14H12FNO3 and a molecular weight of 261.25 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID2933748
Molecular FormulaC14H12FNO3
Molecular Weight261.25 g/mol
Exact Mass261.08
IUPAC Name2-(3-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1C2C3CCC(O3)C2C(=O)N1c1cccc(F)c1
InChIInChI=1S/C14H12FNO3/c15-7-2-1-3-8(6-7)16-13(17)11-9-4-5-10(19-9)12(11)14(16)18/h1-3,6,9-12H,4-5H2
InChIKeyNPACSOMNMYSVDQ-UHFFFAOYSA-N
XLogP1.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 2-(3-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 2933748) is 2-(3-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 2-(3-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 2-(3-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is O=C1C2C3CCC(O3)C2C(=O)N1c1cccc(F)c1.
What is the InChIKey of 2-(3-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is NPACSOMNMYSVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO3/c15-7-2-1-3-8(6-7)16-13(17)11-9-4-5-10(19-9)12(11)14(16)18/h1-3,6,9-12H,4-5H2.
What are the key properties of 2-(3-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
2-(3-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 261.25 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 2933748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).