6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline

C9H16BrN — CID 2776086

IUPAC6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
SMILESBrC1CCC2CNCCC2C1
InChIInChI=1S/C9H16BrN/c10-9-2-1-8-6-11-4-3-7(8)5-9/h7-9,11H,1-6H2
InChIKeyQSYBGLAAGQLQGI-UHFFFAOYSA-N
MW218.14 g/mol
LogP2.16
Rot. Bonds

About 6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline

6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline (PubChem CID 2776086) has the molecular formula C9H16BrN and a molecular weight of 218.14 g/mol. Its IUPAC name is 6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline.

Molecular Properties

Compound Name6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
PubChem CID2776086
Molecular FormulaC9H16BrN
Molecular Weight218.14 g/mol
Exact Mass217.05
IUPAC Name6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
SMILESBrC1CCC2CNCCC2C1
InChIInChI=1S/C9H16BrN/c10-9-2-1-8-6-11-4-3-7(8)5-9/h7-9,11H,1-6H2
InChIKeyQSYBGLAAGQLQGI-UHFFFAOYSA-N
XLogP2.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.14
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The IUPAC name of 6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline (CID 2776086) is 6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline.
What is the SMILES notation for 6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The canonical SMILES for 6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline is BrC1CCC2CNCCC2C1.
What is the InChIKey of 6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The InChIKey is QSYBGLAAGQLQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrN/c10-9-2-1-8-6-11-4-3-7(8)5-9/h7-9,11H,1-6H2.
What are the key properties of 6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline has a molecular weight of 218.14 g/mol, XLogP of 2.16, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline is sourced from PubChem (CID 2776086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).