2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one;hydrochloride

C9H16ClNO — CID 146155403

IUPAC2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one;hydrochloride
SMILESCl.O=C1CCCC2CNCCC12
InChIInChI=1S/C9H15NO.ClH/c11-9-3-1-2-7-6-10-5-4-8(7)9;/h7-8,10H,1-6H2;1H
InChIKeyJYIJESIBEJMUPH-UHFFFAOYSA-N
MW189.69 g/mol
LogP1.39
Rot. Bonds

About 2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one;hydrochloride

2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one;hydrochloride (PubChem CID 146155403) has the molecular formula C9H16ClNO and a molecular weight of 189.69 g/mol. Its IUPAC name is 2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one;hydrochloride.

Molecular Properties

Compound Name2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one;hydrochloride
PubChem CID146155403
Molecular FormulaC9H16ClNO
Molecular Weight189.69 g/mol
Exact Mass189.09
IUPAC Name2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one;hydrochloride
SMILESCl.O=C1CCCC2CNCCC12
InChIInChI=1S/C9H15NO.ClH/c11-9-3-1-2-7-6-10-5-4-8(7)9;/h7-8,10H,1-6H2;1H
InChIKeyJYIJESIBEJMUPH-UHFFFAOYSA-N
XLogP1.39
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.69
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one;hydrochloride?
The IUPAC name of 2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one;hydrochloride (CID 146155403) is 2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one;hydrochloride.
What is the SMILES notation for 2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one;hydrochloride?
The canonical SMILES for 2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one;hydrochloride is Cl.O=C1CCCC2CNCCC12.
What is the InChIKey of 2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one;hydrochloride?
The InChIKey is JYIJESIBEJMUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO.ClH/c11-9-3-1-2-7-6-10-5-4-8(7)9;/h7-8,10H,1-6H2;1H.
What are the key properties of 2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one;hydrochloride?
2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one;hydrochloride has a molecular weight of 189.69 g/mol, XLogP of 1.39, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,6,7,8,8a-octahydro-1H-isoquinolin-5-one;hydrochloride is sourced from PubChem (CID 146155403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).