6-(2-bromoethyl)isoquinoline

C11H10BrN — CID 130757388

IUPAC6-(2-bromoethyl)isoquinoline
SMILESBrCCc1ccc2cnccc2c1
InChIInChI=1S/C11H10BrN/c12-5-3-9-1-2-11-8-13-6-4-10(11)7-9/h1-2,4,6-8H,3,5H2
InChIKeyFWRHBIIMRXPAHB-UHFFFAOYSA-N
MW236.11 g/mol
LogP3.17
Rot. Bonds2

About 6-(2-bromoethyl)isoquinoline

6-(2-bromoethyl)isoquinoline (PubChem CID 130757388) has the molecular formula C11H10BrN and a molecular weight of 236.11 g/mol. Its IUPAC name is 6-(2-bromoethyl)isoquinoline.

Molecular Properties

Compound Name6-(2-bromoethyl)isoquinoline
PubChem CID130757388
Molecular FormulaC11H10BrN
Molecular Weight236.11 g/mol
Exact Mass235.00
IUPAC Name6-(2-bromoethyl)isoquinoline
SMILESBrCCc1ccc2cnccc2c1
InChIInChI=1S/C11H10BrN/c12-5-3-9-1-2-11-8-13-6-4-10(11)7-9/h1-2,4,6-8H,3,5H2
InChIKeyFWRHBIIMRXPAHB-UHFFFAOYSA-N
XLogP3.17
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.11
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(isoquinolin-6-ylmethyl)-1-pyridin-4-ylmethanamine
CID 107037686
2-isoquinolin-6-ylacetic acid
CID 19098542
3-isoquinolin-7-ylpropan-1-amine
CID 82576497
3,5-difluoro-N-(2-isoquinolin-6-ylethyl)pyridin-4-amine
CID 167779053
ethane;6-methylisoquinoline
CID 145106291
2-isoquinolin-7-ylethylphosphonic acid
CID 67942104
6-(pyridin-3-ylmethylsulfanylmethyl)isoquinoline
CID 166359977
ethane;isoquinolin-6-amine
CID 143931414
1-isoquinolin-6-yl-4-phenylbutan-2-one
CID 58367623
1-isoquinolin-6-ylpentane-2,4-dione
CID 159448998
3,5-difluoro-N-(isoquinolin-6-ylmethyl)aniline
CID 107037597
6-(2-bromoethyl)quinoline
CID 68811984

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromoethyl)isoquinoline?
The IUPAC name of 6-(2-bromoethyl)isoquinoline (CID 130757388) is 6-(2-bromoethyl)isoquinoline.
What is the SMILES notation for 6-(2-bromoethyl)isoquinoline?
The canonical SMILES for 6-(2-bromoethyl)isoquinoline is BrCCc1ccc2cnccc2c1.
What is the InChIKey of 6-(2-bromoethyl)isoquinoline?
The InChIKey is FWRHBIIMRXPAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN/c12-5-3-9-1-2-11-8-13-6-4-10(11)7-9/h1-2,4,6-8H,3,5H2.
What are the key properties of 6-(2-bromoethyl)isoquinoline?
6-(2-bromoethyl)isoquinoline has a molecular weight of 236.11 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromoethyl)isoquinoline is sourced from PubChem (CID 130757388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).