2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-ylmethanol

C9H15NO — CID 19364990

IUPAC2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-ylmethanol
SMILESOCC1CC=CC2CNCC21
InChIInChI=1S/C9H15NO/c11-6-8-3-1-2-7-4-10-5-9(7)8/h1-2,7-11H,3-6H2
InChIKeyNWINMFPKWXLODD-UHFFFAOYSA-N
MW153.22 g/mol
LogP0.39
Rot. Bonds1

About 2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-ylmethanol

2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-ylmethanol (PubChem CID 19364990) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-ylmethanol.

Molecular Properties

Compound Name2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-ylmethanol
PubChem CID19364990
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-ylmethanol
SMILESOCC1CC=CC2CNCC21
InChIInChI=1S/C9H15NO/c11-6-8-3-1-2-7-4-10-5-9(7)8/h1-2,7-11H,3-6H2
InChIKeyNWINMFPKWXLODD-UHFFFAOYSA-N
XLogP0.39
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 50.39
H-Bond Donors ≤ 52
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,4,5,7a-hexahydro-1H-isoindol-4-ylmethanol?
The IUPAC name of 2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-ylmethanol (CID 19364990) is 2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-ylmethanol.
What is the SMILES notation for 2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-ylmethanol?
The canonical SMILES for 2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-ylmethanol is OCC1CC=CC2CNCC21.
What is the InChIKey of 2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-ylmethanol?
The InChIKey is NWINMFPKWXLODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c11-6-8-3-1-2-7-4-10-5-9(7)8/h1-2,7-11H,3-6H2.
What are the key properties of 2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-ylmethanol?
2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-ylmethanol has a molecular weight of 153.22 g/mol, XLogP of 0.39, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,7a-hexahydro-1H-isoindol-4-ylmethanol is sourced from PubChem (CID 19364990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).