(5-tert-butylisoquinolin-7-yl)boronic acid

C13H16BNO2 — CID 171854407

IUPAC(5-tert-butylisoquinolin-7-yl)boronic acid
SMILESCC(C)(C)c1cc(B(O)O)cc2cnccc12
InChIInChI=1S/C13H16BNO2/c1-13(2,3)12-7-10(14(16)17)6-9-8-15-5-4-11(9)12/h4-8,16-17H,1-3H3
InChIKeyGFMZJUWNJRMYDP-UHFFFAOYSA-N
MW229.09 g/mol
LogP1.21
Rot. Bonds1

About (5-tert-butylisoquinolin-7-yl)boronic acid

(5-tert-butylisoquinolin-7-yl)boronic acid (PubChem CID 171854407) has the molecular formula C13H16BNO2 and a molecular weight of 229.09 g/mol. Its IUPAC name is (5-tert-butylisoquinolin-7-yl)boronic acid.

Molecular Properties

Compound Name(5-tert-butylisoquinolin-7-yl)boronic acid
PubChem CID171854407
Molecular FormulaC13H16BNO2
Molecular Weight229.09 g/mol
Exact Mass229.13
IUPAC Name(5-tert-butylisoquinolin-7-yl)boronic acid
SMILESCC(C)(C)c1cc(B(O)O)cc2cnccc12
InChIInChI=1S/C13H16BNO2/c1-13(2,3)12-7-10(14(16)17)6-9-8-15-5-4-11(9)12/h4-8,16-17H,1-3H3
InChIKeyGFMZJUWNJRMYDP-UHFFFAOYSA-N
XLogP1.21
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.09
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-tert-butylisoquinolin-7-yl)boronic acid?
The IUPAC name of (5-tert-butylisoquinolin-7-yl)boronic acid (CID 171854407) is (5-tert-butylisoquinolin-7-yl)boronic acid.
What is the SMILES notation for (5-tert-butylisoquinolin-7-yl)boronic acid?
The canonical SMILES for (5-tert-butylisoquinolin-7-yl)boronic acid is CC(C)(C)c1cc(B(O)O)cc2cnccc12.
What is the InChIKey of (5-tert-butylisoquinolin-7-yl)boronic acid?
The InChIKey is GFMZJUWNJRMYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BNO2/c1-13(2,3)12-7-10(14(16)17)6-9-8-15-5-4-11(9)12/h4-8,16-17H,1-3H3.
What are the key properties of (5-tert-butylisoquinolin-7-yl)boronic acid?
(5-tert-butylisoquinolin-7-yl)boronic acid has a molecular weight of 229.09 g/mol, XLogP of 1.21, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butylisoquinolin-7-yl)boronic acid is sourced from PubChem (CID 171854407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).