4a-bromo-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinoline

C9H16BrN — CID 2776089

IUPAC4a-bromo-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESBrC12CCCCC1CNCC2
InChIInChI=1S/C9H16BrN/c10-9-4-2-1-3-8(9)7-11-6-5-9/h8,11H,1-7H2
InChIKeyFPUFEUQHVSBEPE-UHFFFAOYSA-N
MW218.14 g/mol
LogP2.30
Rot. Bonds

About 4a-bromo-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinoline

4a-bromo-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 2776089) has the molecular formula C9H16BrN and a molecular weight of 218.14 g/mol. Its IUPAC name is 4a-bromo-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name4a-bromo-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID2776089
Molecular FormulaC9H16BrN
Molecular Weight218.14 g/mol
Exact Mass217.05
IUPAC Name4a-bromo-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESBrC12CCCCC1CNCC2
InChIInChI=1S/C9H16BrN/c10-9-4-2-1-3-8(9)7-11-6-5-9/h8,11H,1-7H2
InChIKeyFPUFEUQHVSBEPE-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
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 4a-bromo-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of 4a-bromo-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 2776089) is 4a-bromo-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for 4a-bromo-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for 4a-bromo-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinoline is BrC12CCCCC1CNCC2.
What is the InChIKey of 4a-bromo-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is FPUFEUQHVSBEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrN/c10-9-4-2-1-3-8(9)7-11-6-5-9/h8,11H,1-7H2.
What are the key properties of 4a-bromo-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinoline?
4a-bromo-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 218.14 g/mol, XLogP of 2.30, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-bromo-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 2776089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).