quinolin-3-ylboronic acid

C9H8BNO2 — CID 2734663

IUPACquinolin-3-ylboronic acid
SMILESOB(O)c1cnc2ccccc2c1
InChIInChI=1S/C9H8BNO2/c12-10(13)8-5-7-3-1-2-4-9(7)11-6-8/h1-6,12-13H
InChIKeyYGDICLRMNDWZAK-UHFFFAOYSA-N
MW172.98 g/mol
LogP-0.09
Rot. Bonds1

About quinolin-3-ylboronic acid

quinolin-3-ylboronic acid (PubChem CID 2734663) has the molecular formula C9H8BNO2 and a molecular weight of 172.98 g/mol. Its IUPAC name is quinolin-3-ylboronic acid.

Molecular Properties

Compound Namequinolin-3-ylboronic acid
PubChem CID2734663
Molecular FormulaC9H8BNO2
Molecular Weight172.98 g/mol
Exact Mass173.06
IUPAC Namequinolin-3-ylboronic acid
SMILESOB(O)c1cnc2ccccc2c1
InChIInChI=1S/C9H8BNO2/c12-10(13)8-5-7-3-1-2-4-9(7)11-6-8/h1-6,12-13H
InChIKeyYGDICLRMNDWZAK-UHFFFAOYSA-N
XLogP-0.09
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.98
LogP ≤ 5-0.09
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 quinolin-3-ylboronic acid?
The IUPAC name of quinolin-3-ylboronic acid (CID 2734663) is quinolin-3-ylboronic acid.
What is the SMILES notation for quinolin-3-ylboronic acid?
The canonical SMILES for quinolin-3-ylboronic acid is OB(O)c1cnc2ccccc2c1.
What is the InChIKey of quinolin-3-ylboronic acid?
The InChIKey is YGDICLRMNDWZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BNO2/c12-10(13)8-5-7-3-1-2-4-9(7)11-6-8/h1-6,12-13H.
What are the key properties of quinolin-3-ylboronic acid?
quinolin-3-ylboronic acid has a molecular weight of 172.98 g/mol, XLogP of -0.09, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-3-ylboronic acid is sourced from PubChem (CID 2734663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).