2,3,3a,4,5,6-hexahydro-1H-isoindol-4-ol

C8H13NO — CID 19069781

IUPAC2,3,3a,4,5,6-hexahydro-1H-isoindol-4-ol
SMILESOC1CCC=C2CNCC21
InChIInChI=1S/C8H13NO/c10-8-3-1-2-6-4-9-5-7(6)8/h2,7-10H,1,3-5H2
InChIKeyFGHTWQQSZWIAHI-UHFFFAOYSA-N
MW139.20 g/mol
LogP0.29
Rot. Bonds

About 2,3,3a,4,5,6-hexahydro-1H-isoindol-4-ol

2,3,3a,4,5,6-hexahydro-1H-isoindol-4-ol (PubChem CID 19069781) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 2,3,3a,4,5,6-hexahydro-1H-isoindol-4-ol.

Molecular Properties

Compound Name2,3,3a,4,5,6-hexahydro-1H-isoindol-4-ol
PubChem CID19069781
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name2,3,3a,4,5,6-hexahydro-1H-isoindol-4-ol
SMILESOC1CCC=C2CNCC21
InChIInChI=1S/C8H13NO/c10-8-3-1-2-6-4-9-5-7(6)8/h2,7-10H,1,3-5H2
InChIKeyFGHTWQQSZWIAHI-UHFFFAOYSA-N
XLogP0.29
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,3,3a,4,5,6-hexahydro-1H-isoindol-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6-hexahydro-1H-isoindol-4-ol?
The IUPAC name of 2,3,3a,4,5,6-hexahydro-1H-isoindol-4-ol (CID 19069781) is 2,3,3a,4,5,6-hexahydro-1H-isoindol-4-ol.
What is the SMILES notation for 2,3,3a,4,5,6-hexahydro-1H-isoindol-4-ol?
The canonical SMILES for 2,3,3a,4,5,6-hexahydro-1H-isoindol-4-ol is OC1CCC=C2CNCC21.
What is the InChIKey of 2,3,3a,4,5,6-hexahydro-1H-isoindol-4-ol?
The InChIKey is FGHTWQQSZWIAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c10-8-3-1-2-6-4-9-5-7(6)8/h2,7-10H,1,3-5H2.
What are the key properties of 2,3,3a,4,5,6-hexahydro-1H-isoindol-4-ol?
2,3,3a,4,5,6-hexahydro-1H-isoindol-4-ol has a molecular weight of 139.20 g/mol, XLogP of 0.29, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6-hexahydro-1H-isoindol-4-ol is sourced from PubChem (CID 19069781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).