(1-fluoroisoquinolin-4-yl)boronic acid

C9H7BFNO2 — CID 167730452

IUPAC(1-fluoroisoquinolin-4-yl)boronic acid
SMILESOB(O)c1cnc(F)c2ccccc12
InChIInChI=1S/C9H7BFNO2/c11-9-7-4-2-1-3-6(7)8(5-12-9)10(13)14/h1-5,13-14H
InChIKeyIUTXNGLVBJIYLM-UHFFFAOYSA-N
MW190.97 g/mol
LogP0.05
Rot. Bonds1

About (1-fluoroisoquinolin-4-yl)boronic acid

(1-fluoroisoquinolin-4-yl)boronic acid (PubChem CID 167730452) has the molecular formula C9H7BFNO2 and a molecular weight of 190.97 g/mol. Its IUPAC name is (1-fluoroisoquinolin-4-yl)boronic acid.

Molecular Properties

Compound Name(1-fluoroisoquinolin-4-yl)boronic acid
PubChem CID167730452
Molecular FormulaC9H7BFNO2
Molecular Weight190.97 g/mol
Exact Mass191.06
IUPAC Name(1-fluoroisoquinolin-4-yl)boronic acid
SMILESOB(O)c1cnc(F)c2ccccc12
InChIInChI=1S/C9H7BFNO2/c11-9-7-4-2-1-3-6(7)8(5-12-9)10(13)14/h1-5,13-14H
InChIKeyIUTXNGLVBJIYLM-UHFFFAOYSA-N
XLogP0.05
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.97
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-fluoroisoquinolin-4-yl)boronic acid?
The IUPAC name of (1-fluoroisoquinolin-4-yl)boronic acid (CID 167730452) is (1-fluoroisoquinolin-4-yl)boronic acid.
What is the SMILES notation for (1-fluoroisoquinolin-4-yl)boronic acid?
The canonical SMILES for (1-fluoroisoquinolin-4-yl)boronic acid is OB(O)c1cnc(F)c2ccccc12.
What is the InChIKey of (1-fluoroisoquinolin-4-yl)boronic acid?
The InChIKey is IUTXNGLVBJIYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BFNO2/c11-9-7-4-2-1-3-6(7)8(5-12-9)10(13)14/h1-5,13-14H.
What are the key properties of (1-fluoroisoquinolin-4-yl)boronic acid?
(1-fluoroisoquinolin-4-yl)boronic acid has a molecular weight of 190.97 g/mol, XLogP of 0.05, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-fluoroisoquinolin-4-yl)boronic acid is sourced from PubChem (CID 167730452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).