1,2,3,5,6,7,8,8a-octahydroisoquinoline

C9H15N — CID 54240705

IUPAC1,2,3,5,6,7,8,8a-octahydroisoquinoline
SMILESC1=C2CCCCC2CNC1
InChIInChI=1S/C9H15N/c1-2-4-9-7-10-6-5-8(9)3-1/h5,9-10H,1-4,6-7H2
InChIKeyQPUGTTPHRGFIPC-UHFFFAOYSA-N
MW137.23 g/mol
LogP1.71
Rot. Bonds

About 1,2,3,5,6,7,8,8a-octahydroisoquinoline

1,2,3,5,6,7,8,8a-octahydroisoquinoline (PubChem CID 54240705) has the molecular formula C9H15N and a molecular weight of 137.23 g/mol. Its IUPAC name is 1,2,3,5,6,7,8,8a-octahydroisoquinoline.

Molecular Properties

Compound Name1,2,3,5,6,7,8,8a-octahydroisoquinoline
PubChem CID54240705
Molecular FormulaC9H15N
Molecular Weight137.23 g/mol
Exact Mass137.12
IUPAC Name1,2,3,5,6,7,8,8a-octahydroisoquinoline
SMILESC1=C2CCCCC2CNC1
InChIInChI=1S/C9H15N/c1-2-4-9-7-10-6-5-8(9)3-1/h5,9-10H,1-4,6-7H2
InChIKeyQPUGTTPHRGFIPC-UHFFFAOYSA-N
XLogP1.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.23
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 1,2,3,5,6,7,8,8a-octahydroisoquinoline?
The IUPAC name of 1,2,3,5,6,7,8,8a-octahydroisoquinoline (CID 54240705) is 1,2,3,5,6,7,8,8a-octahydroisoquinoline.
What is the SMILES notation for 1,2,3,5,6,7,8,8a-octahydroisoquinoline?
The canonical SMILES for 1,2,3,5,6,7,8,8a-octahydroisoquinoline is C1=C2CCCCC2CNC1.
What is the InChIKey of 1,2,3,5,6,7,8,8a-octahydroisoquinoline?
The InChIKey is QPUGTTPHRGFIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N/c1-2-4-9-7-10-6-5-8(9)3-1/h5,9-10H,1-4,6-7H2.
What are the key properties of 1,2,3,5,6,7,8,8a-octahydroisoquinoline?
1,2,3,5,6,7,8,8a-octahydroisoquinoline has a molecular weight of 137.23 g/mol, XLogP of 1.71, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,5,6,7,8,8a-octahydroisoquinoline is sourced from PubChem (CID 54240705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).