1,2,3,4,5,6,7,7a-octahydroisoindol-3a-ylmethanol

C9H17NO — CID 75193259

IUPAC1,2,3,4,5,6,7,7a-octahydroisoindol-3a-ylmethanol
SMILESOCC12CCCCC1CNC2
InChIInChI=1S/C9H17NO/c11-7-9-4-2-1-3-8(9)5-10-6-9/h8,10-11H,1-7H2
InChIKeyHKTBIXJIDRLJOD-UHFFFAOYSA-N
MW155.24 g/mol
LogP0.76
Rot. Bonds1

About 1,2,3,4,5,6,7,7a-octahydroisoindol-3a-ylmethanol

1,2,3,4,5,6,7,7a-octahydroisoindol-3a-ylmethanol (PubChem CID 75193259) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,7a-octahydroisoindol-3a-ylmethanol.

Molecular Properties

Compound Name1,2,3,4,5,6,7,7a-octahydroisoindol-3a-ylmethanol
PubChem CID75193259
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name1,2,3,4,5,6,7,7a-octahydroisoindol-3a-ylmethanol
SMILESOCC12CCCCC1CNC2
InChIInChI=1S/C9H17NO/c11-7-9-4-2-1-3-8(9)5-10-6-9/h8,10-11H,1-7H2
InChIKeyHKTBIXJIDRLJOD-UHFFFAOYSA-N
XLogP0.76
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,7a-octahydroisoindol-3a-ylmethanol?
The IUPAC name of 1,2,3,4,5,6,7,7a-octahydroisoindol-3a-ylmethanol (CID 75193259) is 1,2,3,4,5,6,7,7a-octahydroisoindol-3a-ylmethanol.
What is the SMILES notation for 1,2,3,4,5,6,7,7a-octahydroisoindol-3a-ylmethanol?
The canonical SMILES for 1,2,3,4,5,6,7,7a-octahydroisoindol-3a-ylmethanol is OCC12CCCCC1CNC2.
What is the InChIKey of 1,2,3,4,5,6,7,7a-octahydroisoindol-3a-ylmethanol?
The InChIKey is HKTBIXJIDRLJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c11-7-9-4-2-1-3-8(9)5-10-6-9/h8,10-11H,1-7H2.
What are the key properties of 1,2,3,4,5,6,7,7a-octahydroisoindol-3a-ylmethanol?
1,2,3,4,5,6,7,7a-octahydroisoindol-3a-ylmethanol has a molecular weight of 155.24 g/mol, XLogP of 0.76, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7,7a-octahydroisoindol-3a-ylmethanol is sourced from PubChem (CID 75193259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).