(3-ethyl-7-methoxyquinolin-6-yl)boronic acid

C12H14BNO3 — CID 125469640

IUPAC(3-ethyl-7-methoxyquinolin-6-yl)boronic acid
SMILESCCc1cnc2cc(OC)c(B(O)O)cc2c1
InChIInChI=1S/C12H14BNO3/c1-3-8-4-9-5-10(13(15)16)12(17-2)6-11(9)14-7-8/h4-7,15-16H,3H2,1-2H3
InChIKeyAWODMHBBWIACOX-UHFFFAOYSA-N
MW231.06 g/mol
LogP0.49
Rot. Bonds3

About (3-ethyl-7-methoxyquinolin-6-yl)boronic acid

(3-ethyl-7-methoxyquinolin-6-yl)boronic acid (PubChem CID 125469640) has the molecular formula C12H14BNO3 and a molecular weight of 231.06 g/mol. Its IUPAC name is (3-ethyl-7-methoxyquinolin-6-yl)boronic acid.

Molecular Properties

Compound Name(3-ethyl-7-methoxyquinolin-6-yl)boronic acid
PubChem CID125469640
Molecular FormulaC12H14BNO3
Molecular Weight231.06 g/mol
Exact Mass231.11
IUPAC Name(3-ethyl-7-methoxyquinolin-6-yl)boronic acid
SMILESCCc1cnc2cc(OC)c(B(O)O)cc2c1
InChIInChI=1S/C12H14BNO3/c1-3-8-4-9-5-10(13(15)16)12(17-2)6-11(9)14-7-8/h4-7,15-16H,3H2,1-2H3
InChIKeyAWODMHBBWIACOX-UHFFFAOYSA-N
XLogP0.49
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.06
LogP ≤ 50.49
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-ethyl-7-methoxyquinolin-6-yl)boronic acid?
The IUPAC name of (3-ethyl-7-methoxyquinolin-6-yl)boronic acid (CID 125469640) is (3-ethyl-7-methoxyquinolin-6-yl)boronic acid.
What is the SMILES notation for (3-ethyl-7-methoxyquinolin-6-yl)boronic acid?
The canonical SMILES for (3-ethyl-7-methoxyquinolin-6-yl)boronic acid is CCc1cnc2cc(OC)c(B(O)O)cc2c1.
What is the InChIKey of (3-ethyl-7-methoxyquinolin-6-yl)boronic acid?
The InChIKey is AWODMHBBWIACOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BNO3/c1-3-8-4-9-5-10(13(15)16)12(17-2)6-11(9)14-7-8/h4-7,15-16H,3H2,1-2H3.
What are the key properties of (3-ethyl-7-methoxyquinolin-6-yl)boronic acid?
(3-ethyl-7-methoxyquinolin-6-yl)boronic acid has a molecular weight of 231.06 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-7-methoxyquinolin-6-yl)boronic acid is sourced from PubChem (CID 125469640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).