(5-chloroisoquinolin-4-yl)boronic acid

C9H7BClNO2 — CID 156697434

IUPAC(5-chloroisoquinolin-4-yl)boronic acid
SMILESOB(O)c1cncc2cccc(Cl)c12
InChIInChI=1S/C9H7BClNO2/c11-8-3-1-2-6-4-12-5-7(9(6)8)10(13)14/h1-5,13-14H
InChIKeyGMQJVTWZFAZHQR-UHFFFAOYSA-N
MW207.43 g/mol
LogP0.57
Rot. Bonds1

About (5-chloroisoquinolin-4-yl)boronic acid

(5-chloroisoquinolin-4-yl)boronic acid (PubChem CID 156697434) has the molecular formula C9H7BClNO2 and a molecular weight of 207.43 g/mol. Its IUPAC name is (5-chloroisoquinolin-4-yl)boronic acid.

Molecular Properties

Compound Name(5-chloroisoquinolin-4-yl)boronic acid
PubChem CID156697434
Molecular FormulaC9H7BClNO2
Molecular Weight207.43 g/mol
Exact Mass207.03
IUPAC Name(5-chloroisoquinolin-4-yl)boronic acid
SMILESOB(O)c1cncc2cccc(Cl)c12
InChIInChI=1S/C9H7BClNO2/c11-8-3-1-2-6-4-12-5-7(9(6)8)10(13)14/h1-5,13-14H
InChIKeyGMQJVTWZFAZHQR-UHFFFAOYSA-N
XLogP0.57
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.43
LogP ≤ 50.57
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-chloroisoquinolin-4-yl)boronic acid?
The IUPAC name of (5-chloroisoquinolin-4-yl)boronic acid (CID 156697434) is (5-chloroisoquinolin-4-yl)boronic acid.
What is the SMILES notation for (5-chloroisoquinolin-4-yl)boronic acid?
The canonical SMILES for (5-chloroisoquinolin-4-yl)boronic acid is OB(O)c1cncc2cccc(Cl)c12.
What is the InChIKey of (5-chloroisoquinolin-4-yl)boronic acid?
The InChIKey is GMQJVTWZFAZHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BClNO2/c11-8-3-1-2-6-4-12-5-7(9(6)8)10(13)14/h1-5,13-14H.
What are the key properties of (5-chloroisoquinolin-4-yl)boronic acid?
(5-chloroisoquinolin-4-yl)boronic acid has a molecular weight of 207.43 g/mol, XLogP of 0.57, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloroisoquinolin-4-yl)boronic acid is sourced from PubChem (CID 156697434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).