4-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole

C9H17NO — CID 59877211

IUPAC4-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole
SMILESCOC1CCCC2CNCC21
InChIInChI=1S/C9H17NO/c1-11-9-4-2-3-7-5-10-6-8(7)9/h7-10H,2-6H2,1H3
InChIKeyOCDDJFYFVGIEBH-UHFFFAOYSA-N
MW155.24 g/mol
LogP1.02
Rot. Bonds1

About 4-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole

4-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole (PubChem CID 59877211) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 4-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole.

Molecular Properties

Compound Name4-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole
PubChem CID59877211
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name4-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole
SMILESCOC1CCCC2CNCC21
InChIInChI=1S/C9H17NO/c1-11-9-4-2-3-7-5-10-6-8(7)9/h7-10H,2-6H2,1H3
InChIKeyOCDDJFYFVGIEBH-UHFFFAOYSA-N
XLogP1.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole?
The IUPAC name of 4-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole (CID 59877211) is 4-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole.
What is the SMILES notation for 4-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole?
The canonical SMILES for 4-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole is COC1CCCC2CNCC21.
What is the InChIKey of 4-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole?
The InChIKey is OCDDJFYFVGIEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-11-9-4-2-3-7-5-10-6-8(7)9/h7-10H,2-6H2,1H3.
What are the key properties of 4-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole?
4-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole has a molecular weight of 155.24 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole is sourced from PubChem (CID 59877211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).