(3-oxo-4H-quinolin-8-yl)boronic acid

C9H8BNO3 — CID 67760056

IUPAC(3-oxo-4H-quinolin-8-yl)boronic acid
SMILESO=C1C=Nc2c(cccc2B(O)O)C1
InChIInChI=1S/C9H8BNO3/c12-7-4-6-2-1-3-8(10(13)14)9(6)11-5-7/h1-3,5,13-14H,4H2
InChIKeyXPUYXDUMGFDEJX-UHFFFAOYSA-N
MW188.98 g/mol
LogP-0.81
Rot. Bonds1

About (3-oxo-4H-quinolin-8-yl)boronic acid

(3-oxo-4H-quinolin-8-yl)boronic acid (PubChem CID 67760056) has the molecular formula C9H8BNO3 and a molecular weight of 188.98 g/mol. Its IUPAC name is (3-oxo-4H-quinolin-8-yl)boronic acid.

Molecular Properties

Compound Name(3-oxo-4H-quinolin-8-yl)boronic acid
PubChem CID67760056
Molecular FormulaC9H8BNO3
Molecular Weight188.98 g/mol
Exact Mass189.06
IUPAC Name(3-oxo-4H-quinolin-8-yl)boronic acid
SMILESO=C1C=Nc2c(cccc2B(O)O)C1
InChIInChI=1S/C9H8BNO3/c12-7-4-6-2-1-3-8(10(13)14)9(6)11-5-7/h1-3,5,13-14H,4H2
InChIKeyXPUYXDUMGFDEJX-UHFFFAOYSA-N
XLogP-0.81
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.98
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (3-oxo-4H-quinolin-8-yl)boronic acid?
The IUPAC name of (3-oxo-4H-quinolin-8-yl)boronic acid (CID 67760056) is (3-oxo-4H-quinolin-8-yl)boronic acid.
What is the SMILES notation for (3-oxo-4H-quinolin-8-yl)boronic acid?
The canonical SMILES for (3-oxo-4H-quinolin-8-yl)boronic acid is O=C1C=Nc2c(cccc2B(O)O)C1.
What is the InChIKey of (3-oxo-4H-quinolin-8-yl)boronic acid?
The InChIKey is XPUYXDUMGFDEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BNO3/c12-7-4-6-2-1-3-8(10(13)14)9(6)11-5-7/h1-3,5,13-14H,4H2.
What are the key properties of (3-oxo-4H-quinolin-8-yl)boronic acid?
(3-oxo-4H-quinolin-8-yl)boronic acid has a molecular weight of 188.98 g/mol, XLogP of -0.81, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-4H-quinolin-8-yl)boronic acid is sourced from PubChem (CID 67760056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).