2-(4-bromo-2-fluorophenyl)-8-methoxyisoquinolin-2-ium bromide

C16H12Br2FNO — CID 162642927

IUPAC2-(4-bromo-2-fluorophenyl)-8-methoxyisoquinolin-2-ium bromide
SMILESCOc1cccc2cc[n+](-c3ccc(Br)cc3F)cc12.[Br-]
InChIInChI=1S/C16H12BrFNO.BrH/c1-20-16-4-2-3-11-7-8-19(10-13(11)16)15-6-5-12(17)9-14(15)18;/h2-10H,1H3;1H/q+1;/p-1
InChIKeyBOFHBYGDFXUXHM-UHFFFAOYSA-M
MW413.08 g/mol
LogP1.03
Rot. Bonds2

About 2-(4-bromo-2-fluorophenyl)-8-methoxyisoquinolin-2-ium bromide

2-(4-bromo-2-fluorophenyl)-8-methoxyisoquinolin-2-ium bromide (PubChem CID 162642927) has the molecular formula C16H12Br2FNO and a molecular weight of 413.08 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-8-methoxyisoquinolin-2-ium bromide.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-8-methoxyisoquinolin-2-ium bromide
PubChem CID162642927
Molecular FormulaC16H12Br2FNO
Molecular Weight413.08 g/mol
Exact Mass410.93
IUPAC Name2-(4-bromo-2-fluorophenyl)-8-methoxyisoquinolin-2-ium bromide
SMILESCOc1cccc2cc[n+](-c3ccc(Br)cc3F)cc12.[Br-]
InChIInChI=1S/C16H12BrFNO.BrH/c1-20-16-4-2-3-11-7-8-19(10-13(11)16)15-6-5-12(17)9-14(15)18;/h2-10H,1H3;1H/q+1;/p-1
InChIKeyBOFHBYGDFXUXHM-UHFFFAOYSA-M
XLogP1.03
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.08
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-8-methoxyisoquinolin-2-ium bromide?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-8-methoxyisoquinolin-2-ium bromide (CID 162642927) is 2-(4-bromo-2-fluorophenyl)-8-methoxyisoquinolin-2-ium bromide.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-8-methoxyisoquinolin-2-ium bromide?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-8-methoxyisoquinolin-2-ium bromide is COc1cccc2cc[n+](-c3ccc(Br)cc3F)cc12.[Br-].
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-8-methoxyisoquinolin-2-ium bromide?
The InChIKey is BOFHBYGDFXUXHM-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12BrFNO.BrH/c1-20-16-4-2-3-11-7-8-19(10-13(11)16)15-6-5-12(17)9-14(15)18;/h2-10H,1H3;1H/q+1;/p-1.
What are the key properties of 2-(4-bromo-2-fluorophenyl)-8-methoxyisoquinolin-2-ium bromide?
2-(4-bromo-2-fluorophenyl)-8-methoxyisoquinolin-2-ium bromide has a molecular weight of 413.08 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)-8-methoxyisoquinolin-2-ium bromide is sourced from PubChem (CID 162642927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).