4-(3-bromohexyl)isoquinoline

C15H18BrN — CID 64509411

IUPAC4-(3-bromohexyl)isoquinoline
SMILESCCCC(Br)CCc1cncc2ccccc12
InChIInChI=1S/C15H18BrN/c1-2-5-14(16)9-8-13-11-17-10-12-6-3-4-7-15(12)13/h3-4,6-7,10-11,14H,2,5,8-9H2,1H3
InChIKeyYHSKHOFIMRINOF-UHFFFAOYSA-N
MW292.22 g/mol
LogP4.73
Rot. Bonds5

About 4-(3-bromohexyl)isoquinoline

4-(3-bromohexyl)isoquinoline (PubChem CID 64509411) has the molecular formula C15H18BrN and a molecular weight of 292.22 g/mol. Its IUPAC name is 4-(3-bromohexyl)isoquinoline.

Molecular Properties

Compound Name4-(3-bromohexyl)isoquinoline
PubChem CID64509411
Molecular FormulaC15H18BrN
Molecular Weight292.22 g/mol
Exact Mass291.06
IUPAC Name4-(3-bromohexyl)isoquinoline
SMILESCCCC(Br)CCc1cncc2ccccc12
InChIInChI=1S/C15H18BrN/c1-2-5-14(16)9-8-13-11-17-10-12-6-3-4-7-15(12)13/h3-4,6-7,10-11,14H,2,5,8-9H2,1H3
InChIKeyYHSKHOFIMRINOF-UHFFFAOYSA-N
XLogP4.73
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 54.73
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-bromohexyl)isoquinoline?
The IUPAC name of 4-(3-bromohexyl)isoquinoline (CID 64509411) is 4-(3-bromohexyl)isoquinoline.
What is the SMILES notation for 4-(3-bromohexyl)isoquinoline?
The canonical SMILES for 4-(3-bromohexyl)isoquinoline is CCCC(Br)CCc1cncc2ccccc12.
What is the InChIKey of 4-(3-bromohexyl)isoquinoline?
The InChIKey is YHSKHOFIMRINOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN/c1-2-5-14(16)9-8-13-11-17-10-12-6-3-4-7-15(12)13/h3-4,6-7,10-11,14H,2,5,8-9H2,1H3.
What are the key properties of 4-(3-bromohexyl)isoquinoline?
4-(3-bromohexyl)isoquinoline has a molecular weight of 292.22 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromohexyl)isoquinoline is sourced from PubChem (CID 64509411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).