4-(3-bromo-1-methylcyclopentyl)isoquinoline

C15H16BrN — CID 116540727

IUPAC4-(3-bromo-1-methylcyclopentyl)isoquinoline
SMILESCC1(c2cncc3ccccc23)CCC(Br)C1
InChIInChI=1S/C15H16BrN/c1-15(7-6-12(16)8-15)14-10-17-9-11-4-2-3-5-13(11)14/h2-5,9-10,12H,6-8H2,1H3
InChIKeyTWUXQCVPUAPGKY-UHFFFAOYSA-N
MW290.20 g/mol
LogP4.44
Rot. Bonds1

About 4-(3-bromo-1-methylcyclopentyl)isoquinoline

4-(3-bromo-1-methylcyclopentyl)isoquinoline (PubChem CID 116540727) has the molecular formula C15H16BrN and a molecular weight of 290.20 g/mol. Its IUPAC name is 4-(3-bromo-1-methylcyclopentyl)isoquinoline.

Molecular Properties

Compound Name4-(3-bromo-1-methylcyclopentyl)isoquinoline
PubChem CID116540727
Molecular FormulaC15H16BrN
Molecular Weight290.20 g/mol
Exact Mass289.05
IUPAC Name4-(3-bromo-1-methylcyclopentyl)isoquinoline
SMILESCC1(c2cncc3ccccc23)CCC(Br)C1
InChIInChI=1S/C15H16BrN/c1-15(7-6-12(16)8-15)14-10-17-9-11-4-2-3-5-13(11)14/h2-5,9-10,12H,6-8H2,1H3
InChIKeyTWUXQCVPUAPGKY-UHFFFAOYSA-N
XLogP4.44
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.20
LogP ≤ 54.44
H-Bond Donors ≤ 50
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 4-(3-bromo-1-methylcyclopentyl)isoquinoline?
The IUPAC name of 4-(3-bromo-1-methylcyclopentyl)isoquinoline (CID 116540727) is 4-(3-bromo-1-methylcyclopentyl)isoquinoline.
What is the SMILES notation for 4-(3-bromo-1-methylcyclopentyl)isoquinoline?
The canonical SMILES for 4-(3-bromo-1-methylcyclopentyl)isoquinoline is CC1(c2cncc3ccccc23)CCC(Br)C1.
What is the InChIKey of 4-(3-bromo-1-methylcyclopentyl)isoquinoline?
The InChIKey is TWUXQCVPUAPGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN/c1-15(7-6-12(16)8-15)14-10-17-9-11-4-2-3-5-13(11)14/h2-5,9-10,12H,6-8H2,1H3.
What are the key properties of 4-(3-bromo-1-methylcyclopentyl)isoquinoline?
4-(3-bromo-1-methylcyclopentyl)isoquinoline has a molecular weight of 290.20 g/mol, XLogP of 4.44, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-1-methylcyclopentyl)isoquinoline is sourced from PubChem (CID 116540727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).