6-bromo-2-methylisoquinolin-2-ium iodide

C10H9BrIN — CID 101043644

IUPAC6-bromo-2-methylisoquinolin-2-ium iodide
SMILESC[n+]1ccc2cc(Br)ccc2c1.[I-]
InChIInChI=1S/C10H9BrN.HI/c1-12-5-4-8-6-10(11)3-2-9(8)7-12;/h2-7H,1H3;1H/q+1;/p-1
InChIKeyYBSKKKCVCOLCEX-UHFFFAOYSA-M
MW350.00 g/mol
LogP-0.57
Rot. Bonds

About 6-bromo-2-methylisoquinolin-2-ium iodide

6-bromo-2-methylisoquinolin-2-ium iodide (PubChem CID 101043644) has the molecular formula C10H9BrIN and a molecular weight of 350.00 g/mol. Its IUPAC name is 6-bromo-2-methylisoquinolin-2-ium iodide.

Molecular Properties

Compound Name6-bromo-2-methylisoquinolin-2-ium iodide
PubChem CID101043644
Molecular FormulaC10H9BrIN
Molecular Weight350.00 g/mol
Exact Mass348.90
IUPAC Name6-bromo-2-methylisoquinolin-2-ium iodide
SMILESC[n+]1ccc2cc(Br)ccc2c1.[I-]
InChIInChI=1S/C10H9BrN.HI/c1-12-5-4-8-6-10(11)3-2-9(8)7-12;/h2-7H,1H3;1H/q+1;/p-1
InChIKeyYBSKKKCVCOLCEX-UHFFFAOYSA-M
XLogP-0.57
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.00
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-methylisoquinolin-2-ium iodide?
The IUPAC name of 6-bromo-2-methylisoquinolin-2-ium iodide (CID 101043644) is 6-bromo-2-methylisoquinolin-2-ium iodide.
What is the SMILES notation for 6-bromo-2-methylisoquinolin-2-ium iodide?
The canonical SMILES for 6-bromo-2-methylisoquinolin-2-ium iodide is C[n+]1ccc2cc(Br)ccc2c1.[I-].
What is the InChIKey of 6-bromo-2-methylisoquinolin-2-ium iodide?
The InChIKey is YBSKKKCVCOLCEX-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9BrN.HI/c1-12-5-4-8-6-10(11)3-2-9(8)7-12;/h2-7H,1H3;1H/q+1;/p-1.
What are the key properties of 6-bromo-2-methylisoquinolin-2-ium iodide?
6-bromo-2-methylisoquinolin-2-ium iodide has a molecular weight of 350.00 g/mol, XLogP of -0.57, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-methylisoquinolin-2-ium iodide is sourced from PubChem (CID 101043644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).