6-bromo-1-cyclohexylisoquinoline

C15H16BrN — CID 156598771

IUPAC6-bromo-1-cyclohexylisoquinoline
SMILESBrc1ccc2c(C3CCCCC3)nccc2c1
InChIInChI=1S/C15H16BrN/c16-13-6-7-14-12(10-13)8-9-17-15(14)11-4-2-1-3-5-11/h6-11H,1-5H2
InChIKeySMCXGYBQJGHPTE-UHFFFAOYSA-N
MW290.20 g/mol
LogP5.05
Rot. Bonds1

About 6-bromo-1-cyclohexylisoquinoline

6-bromo-1-cyclohexylisoquinoline (PubChem CID 156598771) has the molecular formula C15H16BrN and a molecular weight of 290.20 g/mol. Its IUPAC name is 6-bromo-1-cyclohexylisoquinoline.

Molecular Properties

Compound Name6-bromo-1-cyclohexylisoquinoline
PubChem CID156598771
Molecular FormulaC15H16BrN
Molecular Weight290.20 g/mol
Exact Mass289.05
IUPAC Name6-bromo-1-cyclohexylisoquinoline
SMILESBrc1ccc2c(C3CCCCC3)nccc2c1
InChIInChI=1S/C15H16BrN/c16-13-6-7-14-12(10-13)8-9-17-15(14)11-4-2-1-3-5-11/h6-11H,1-5H2
InChIKeySMCXGYBQJGHPTE-UHFFFAOYSA-N
XLogP5.05
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.20
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-cyclohexylisoquinoline?
The IUPAC name of 6-bromo-1-cyclohexylisoquinoline (CID 156598771) is 6-bromo-1-cyclohexylisoquinoline.
What is the SMILES notation for 6-bromo-1-cyclohexylisoquinoline?
The canonical SMILES for 6-bromo-1-cyclohexylisoquinoline is Brc1ccc2c(C3CCCCC3)nccc2c1.
What is the InChIKey of 6-bromo-1-cyclohexylisoquinoline?
The InChIKey is SMCXGYBQJGHPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN/c16-13-6-7-14-12(10-13)8-9-17-15(14)11-4-2-1-3-5-11/h6-11H,1-5H2.
What are the key properties of 6-bromo-1-cyclohexylisoquinoline?
6-bromo-1-cyclohexylisoquinoline has a molecular weight of 290.20 g/mol, XLogP of 5.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-cyclohexylisoquinoline is sourced from PubChem (CID 156598771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).