2,3,4,5,6,7-hexahydro-1H-isoquinolin-4a-ol

C9H15NO — CID 69227002

IUPAC2,3,4,5,6,7-hexahydro-1H-isoquinolin-4a-ol
SMILESOC12CCCC=C1CNCC2
InChIInChI=1S/C9H15NO/c11-9-4-2-1-3-8(9)7-10-6-5-9/h3,10-11H,1-2,4-7H2
InChIKeyINOITNQLVZRIBA-UHFFFAOYSA-N
MW153.22 g/mol
LogP0.82
Rot. Bonds

About 2,3,4,5,6,7-hexahydro-1H-isoquinolin-4a-ol

2,3,4,5,6,7-hexahydro-1H-isoquinolin-4a-ol (PubChem CID 69227002) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 2,3,4,5,6,7-hexahydro-1H-isoquinolin-4a-ol.

Molecular Properties

Compound Name2,3,4,5,6,7-hexahydro-1H-isoquinolin-4a-ol
PubChem CID69227002
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name2,3,4,5,6,7-hexahydro-1H-isoquinolin-4a-ol
SMILESOC12CCCC=C1CNCC2
InChIInChI=1S/C9H15NO/c11-9-4-2-1-3-8(9)7-10-6-5-9/h3,10-11H,1-2,4-7H2
InChIKeyINOITNQLVZRIBA-UHFFFAOYSA-N
XLogP0.82
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 50.82
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 2,3,4,5,6,7-hexahydro-1H-isoquinolin-4a-ol?
The IUPAC name of 2,3,4,5,6,7-hexahydro-1H-isoquinolin-4a-ol (CID 69227002) is 2,3,4,5,6,7-hexahydro-1H-isoquinolin-4a-ol.
What is the SMILES notation for 2,3,4,5,6,7-hexahydro-1H-isoquinolin-4a-ol?
The canonical SMILES for 2,3,4,5,6,7-hexahydro-1H-isoquinolin-4a-ol is OC12CCCC=C1CNCC2.
What is the InChIKey of 2,3,4,5,6,7-hexahydro-1H-isoquinolin-4a-ol?
The InChIKey is INOITNQLVZRIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c11-9-4-2-1-3-8(9)7-10-6-5-9/h3,10-11H,1-2,4-7H2.
What are the key properties of 2,3,4,5,6,7-hexahydro-1H-isoquinolin-4a-ol?
2,3,4,5,6,7-hexahydro-1H-isoquinolin-4a-ol has a molecular weight of 153.22 g/mol, XLogP of 0.82, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6,7-hexahydro-1H-isoquinolin-4a-ol is sourced from PubChem (CID 69227002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).