2,3,3a,4,7,7a-hexahydro-1H-4,7-epoxyisoindole

C8H11NO — CID 90412226

IUPAC2,3,3a,4,7,7a-hexahydro-1H-4,7-epoxyisoindole
SMILESC1=CC2OC1C1CNCC21
InChIInChI=1S/C8H11NO/c1-2-8-6-4-9-3-5(6)7(1)10-8/h1-2,5-9H,3-4H2
InChIKeyLIZJPQHTBVGJHF-UHFFFAOYSA-N
MW137.18 g/mol
LogP0.16
Rot. Bonds

About 2,3,3a,4,7,7a-hexahydro-1H-4,7-epoxyisoindole

2,3,3a,4,7,7a-hexahydro-1H-4,7-epoxyisoindole (PubChem CID 90412226) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 2,3,3a,4,7,7a-hexahydro-1H-4,7-epoxyisoindole.

Molecular Properties

Compound Name2,3,3a,4,7,7a-hexahydro-1H-4,7-epoxyisoindole
PubChem CID90412226
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name2,3,3a,4,7,7a-hexahydro-1H-4,7-epoxyisoindole
SMILESC1=CC2OC1C1CNCC21
InChIInChI=1S/C8H11NO/c1-2-8-6-4-9-3-5(6)7(1)10-8/h1-2,5-9H,3-4H2
InChIKeyLIZJPQHTBVGJHF-UHFFFAOYSA-N
XLogP0.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,7,7a-hexahydro-1H-4,7-epoxyisoindole?
The IUPAC name of 2,3,3a,4,7,7a-hexahydro-1H-4,7-epoxyisoindole (CID 90412226) is 2,3,3a,4,7,7a-hexahydro-1H-4,7-epoxyisoindole.
What is the SMILES notation for 2,3,3a,4,7,7a-hexahydro-1H-4,7-epoxyisoindole?
The canonical SMILES for 2,3,3a,4,7,7a-hexahydro-1H-4,7-epoxyisoindole is C1=CC2OC1C1CNCC21.
What is the InChIKey of 2,3,3a,4,7,7a-hexahydro-1H-4,7-epoxyisoindole?
The InChIKey is LIZJPQHTBVGJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c1-2-8-6-4-9-3-5(6)7(1)10-8/h1-2,5-9H,3-4H2.
What are the key properties of 2,3,3a,4,7,7a-hexahydro-1H-4,7-epoxyisoindole?
2,3,3a,4,7,7a-hexahydro-1H-4,7-epoxyisoindole has a molecular weight of 137.18 g/mol, XLogP of 0.16, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,7,7a-hexahydro-1H-4,7-epoxyisoindole is sourced from PubChem (CID 90412226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).