(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;hydrochloride

C8H16ClN — CID 45357936

IUPAC(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;hydrochloride
SMILESC1CC[C@H]2CNC[C@H]2C1.Cl
InChIInChI=1S/C8H15N.ClH/c1-2-4-8-6-9-5-7(8)3-1;/h7-9H,1-6H2;1H/t7-,8+;
InChIKeyCLQIZUYXKFTUEB-KVZVIFLMSA-N
MW161.68 g/mol
LogP1.82
Rot. Bonds

About (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;hydrochloride

(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;hydrochloride (PubChem CID 45357936) has the molecular formula C8H16ClN and a molecular weight of 161.68 g/mol. Its IUPAC name is (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;hydrochloride.

Molecular Properties

Compound Name(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;hydrochloride
PubChem CID45357936
Molecular FormulaC8H16ClN
Molecular Weight161.68 g/mol
Exact Mass161.10
IUPAC Name(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;hydrochloride
SMILESC1CC[C@H]2CNC[C@H]2C1.Cl
InChIInChI=1S/C8H15N.ClH/c1-2-4-8-6-9-5-7(8)3-1;/h7-9H,1-6H2;1H/t7-,8+;
InChIKeyCLQIZUYXKFTUEB-KVZVIFLMSA-N
XLogP1.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.68
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;hydrochloride?
The IUPAC name of (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;hydrochloride (CID 45357936) is (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;hydrochloride.
What is the SMILES notation for (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;hydrochloride?
The canonical SMILES for (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;hydrochloride is C1CC[C@H]2CNC[C@H]2C1.Cl.
What is the InChIKey of (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;hydrochloride?
The InChIKey is CLQIZUYXKFTUEB-KVZVIFLMSA-N. The full InChI is InChI=1S/C8H15N.ClH/c1-2-4-8-6-9-5-7(8)3-1;/h7-9H,1-6H2;1H/t7-,8+;.
What are the key properties of (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;hydrochloride?
(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;hydrochloride has a molecular weight of 161.68 g/mol, XLogP of 1.82, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;hydrochloride is sourced from PubChem (CID 45357936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).