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

C8H14BrN — CID 130804480

IUPAC5-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole
SMILESBrC1CCC2CNCC2C1
InChIInChI=1S/C8H14BrN/c9-8-2-1-6-4-10-5-7(6)3-8/h6-8,10H,1-5H2
InChIKeyVOWLGDBKYRSJQS-UHFFFAOYSA-N
MW204.11 g/mol
LogP1.77
Rot. Bonds

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

5-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole (PubChem CID 130804480) has the molecular formula C8H14BrN and a molecular weight of 204.11 g/mol. Its IUPAC name is 5-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole.

Molecular Properties

Compound Name5-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole
PubChem CID130804480
Molecular FormulaC8H14BrN
Molecular Weight204.11 g/mol
Exact Mass203.03
IUPAC Name5-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole
SMILESBrC1CCC2CNCC2C1
InChIInChI=1S/C8H14BrN/c9-8-2-1-6-4-10-5-7(6)3-8/h6-8,10H,1-5H2
InChIKeyVOWLGDBKYRSJQS-UHFFFAOYSA-N
XLogP1.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.11
LogP ≤ 51.77
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 5-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole?
The IUPAC name of 5-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole (CID 130804480) is 5-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole.
What is the SMILES notation for 5-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole?
The canonical SMILES for 5-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole is BrC1CCC2CNCC2C1.
What is the InChIKey of 5-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole?
The InChIKey is VOWLGDBKYRSJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrN/c9-8-2-1-6-4-10-5-7(6)3-8/h6-8,10H,1-5H2.
What are the key properties of 5-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole?
5-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole has a molecular weight of 204.11 g/mol, XLogP of 1.77, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole is sourced from PubChem (CID 130804480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).