2,3,3a,4,7,7a-hexahydro-1H-isoindole;hydrochloride

C8H14ClN — CID 84818734

IUPAC2,3,3a,4,7,7a-hexahydro-1H-isoindole;hydrochloride
SMILESC1=CCC2CNCC2C1.Cl
InChIInChI=1S/C8H13N.ClH/c1-2-4-8-6-9-5-7(8)3-1;/h1-2,7-9H,3-6H2;1H
InChIKeyLYWBZNCXQWATMG-UHFFFAOYSA-N
MW159.66 g/mol
LogP1.59
Rot. Bonds

About 2,3,3a,4,7,7a-hexahydro-1H-isoindole;hydrochloride

2,3,3a,4,7,7a-hexahydro-1H-isoindole;hydrochloride (PubChem CID 84818734) has the molecular formula C8H14ClN and a molecular weight of 159.66 g/mol. Its IUPAC name is 2,3,3a,4,7,7a-hexahydro-1H-isoindole;hydrochloride.

Molecular Properties

Compound Name2,3,3a,4,7,7a-hexahydro-1H-isoindole;hydrochloride
PubChem CID84818734
Molecular FormulaC8H14ClN
Molecular Weight159.66 g/mol
Exact Mass159.08
IUPAC Name2,3,3a,4,7,7a-hexahydro-1H-isoindole;hydrochloride
SMILESC1=CCC2CNCC2C1.Cl
InChIInChI=1S/C8H13N.ClH/c1-2-4-8-6-9-5-7(8)3-1;/h1-2,7-9H,3-6H2;1H
InChIKeyLYWBZNCXQWATMG-UHFFFAOYSA-N
XLogP1.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.66
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,3,3a,4,7,7a-hexahydro-1H-isoindole;hydrochloride 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,4,7,7a-hexahydro-1H-isoindole;hydrochloride?
The IUPAC name of 2,3,3a,4,7,7a-hexahydro-1H-isoindole;hydrochloride (CID 84818734) is 2,3,3a,4,7,7a-hexahydro-1H-isoindole;hydrochloride.
What is the SMILES notation for 2,3,3a,4,7,7a-hexahydro-1H-isoindole;hydrochloride?
The canonical SMILES for 2,3,3a,4,7,7a-hexahydro-1H-isoindole;hydrochloride is C1=CCC2CNCC2C1.Cl.
What is the InChIKey of 2,3,3a,4,7,7a-hexahydro-1H-isoindole;hydrochloride?
The InChIKey is LYWBZNCXQWATMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N.ClH/c1-2-4-8-6-9-5-7(8)3-1;/h1-2,7-9H,3-6H2;1H.
What are the key properties of 2,3,3a,4,7,7a-hexahydro-1H-isoindole;hydrochloride?
2,3,3a,4,7,7a-hexahydro-1H-isoindole;hydrochloride has a molecular weight of 159.66 g/mol, XLogP of 1.59, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,7,7a-hexahydro-1H-isoindole;hydrochloride is sourced from PubChem (CID 84818734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).