(2-cyano-6-methoxyquinolin-7-yl)boronic acid

C11H9BN2O3 — CID 125469646

IUPAC(2-cyano-6-methoxyquinolin-7-yl)boronic acid
SMILESCOc1cc2ccc(C#N)nc2cc1B(O)O
InChIInChI=1S/C11H9BN2O3/c1-17-11-4-7-2-3-8(6-13)14-10(7)5-9(11)12(15)16/h2-5,15-16H,1H3
InChIKeyBYIXTGIHIRVEHG-UHFFFAOYSA-N
MW228.02 g/mol
LogP-0.21
Rot. Bonds2

About (2-cyano-6-methoxyquinolin-7-yl)boronic acid

(2-cyano-6-methoxyquinolin-7-yl)boronic acid (PubChem CID 125469646) has the molecular formula C11H9BN2O3 and a molecular weight of 228.02 g/mol. Its IUPAC name is (2-cyano-6-methoxyquinolin-7-yl)boronic acid.

Molecular Properties

Compound Name(2-cyano-6-methoxyquinolin-7-yl)boronic acid
PubChem CID125469646
Molecular FormulaC11H9BN2O3
Molecular Weight228.02 g/mol
Exact Mass228.07
IUPAC Name(2-cyano-6-methoxyquinolin-7-yl)boronic acid
SMILESCOc1cc2ccc(C#N)nc2cc1B(O)O
InChIInChI=1S/C11H9BN2O3/c1-17-11-4-7-2-3-8(6-13)14-10(7)5-9(11)12(15)16/h2-5,15-16H,1H3
InChIKeyBYIXTGIHIRVEHG-UHFFFAOYSA-N
XLogP-0.21
TPSA86.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.02
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (2-cyano-6-methoxyquinolin-7-yl)boronic acid?
The IUPAC name of (2-cyano-6-methoxyquinolin-7-yl)boronic acid (CID 125469646) is (2-cyano-6-methoxyquinolin-7-yl)boronic acid.
What is the SMILES notation for (2-cyano-6-methoxyquinolin-7-yl)boronic acid?
The canonical SMILES for (2-cyano-6-methoxyquinolin-7-yl)boronic acid is COc1cc2ccc(C#N)nc2cc1B(O)O.
What is the InChIKey of (2-cyano-6-methoxyquinolin-7-yl)boronic acid?
The InChIKey is BYIXTGIHIRVEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BN2O3/c1-17-11-4-7-2-3-8(6-13)14-10(7)5-9(11)12(15)16/h2-5,15-16H,1H3.
What are the key properties of (2-cyano-6-methoxyquinolin-7-yl)boronic acid?
(2-cyano-6-methoxyquinolin-7-yl)boronic acid has a molecular weight of 228.02 g/mol, XLogP of -0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-6-methoxyquinolin-7-yl)boronic acid is sourced from PubChem (CID 125469646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).