1-bromo-6-propylisoquinoline

C12H12BrN — CID 82276403

IUPAC1-bromo-6-propylisoquinoline
SMILESCCCc1ccc2c(Br)nccc2c1
InChIInChI=1S/C12H12BrN/c1-2-3-9-4-5-11-10(8-9)6-7-14-12(11)13/h4-8H,2-3H2,1H3
InChIKeyORKHCJIFWSUBIS-UHFFFAOYSA-N
MW250.14 g/mol
LogP3.95
Rot. Bonds2

About 1-bromo-6-propylisoquinoline

1-bromo-6-propylisoquinoline (PubChem CID 82276403) has the molecular formula C12H12BrN and a molecular weight of 250.14 g/mol. Its IUPAC name is 1-bromo-6-propylisoquinoline.

Molecular Properties

Compound Name1-bromo-6-propylisoquinoline
PubChem CID82276403
Molecular FormulaC12H12BrN
Molecular Weight250.14 g/mol
Exact Mass249.02
IUPAC Name1-bromo-6-propylisoquinoline
SMILESCCCc1ccc2c(Br)nccc2c1
InChIInChI=1S/C12H12BrN/c1-2-3-9-4-5-11-10(8-9)6-7-14-12(11)13/h4-8H,2-3H2,1H3
InChIKeyORKHCJIFWSUBIS-UHFFFAOYSA-N
XLogP3.95
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-bromo-6-propylisoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-6-propylisoquinoline?
The IUPAC name of 1-bromo-6-propylisoquinoline (CID 82276403) is 1-bromo-6-propylisoquinoline.
What is the SMILES notation for 1-bromo-6-propylisoquinoline?
The canonical SMILES for 1-bromo-6-propylisoquinoline is CCCc1ccc2c(Br)nccc2c1.
What is the InChIKey of 1-bromo-6-propylisoquinoline?
The InChIKey is ORKHCJIFWSUBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN/c1-2-3-9-4-5-11-10(8-9)6-7-14-12(11)13/h4-8H,2-3H2,1H3.
What are the key properties of 1-bromo-6-propylisoquinoline?
1-bromo-6-propylisoquinoline has a molecular weight of 250.14 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-6-propylisoquinoline is sourced from PubChem (CID 82276403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).