(6,7-dimethoxyquinolin-3-yl)oxyboronic acid

C11H12BNO5 — CID 156654423

IUPAC(6,7-dimethoxyquinolin-3-yl)oxyboronic acid
SMILESCOc1cc2cc(OB(O)O)cnc2cc1OC
InChIInChI=1S/C11H12BNO5/c1-16-10-4-7-3-8(18-12(14)15)6-13-9(7)5-11(10)17-2/h3-6,14-15H,1-2H3
InChIKeyZCFRBWMCYOFRJH-UHFFFAOYSA-N
MW249.03 g/mol
LogP0.60
Rot. Bonds4

About (6,7-dimethoxyquinolin-3-yl)oxyboronic acid

(6,7-dimethoxyquinolin-3-yl)oxyboronic acid (PubChem CID 156654423) has the molecular formula C11H12BNO5 and a molecular weight of 249.03 g/mol. Its IUPAC name is (6,7-dimethoxyquinolin-3-yl)oxyboronic acid.

Molecular Properties

Compound Name(6,7-dimethoxyquinolin-3-yl)oxyboronic acid
PubChem CID156654423
Molecular FormulaC11H12BNO5
Molecular Weight249.03 g/mol
Exact Mass249.08
IUPAC Name(6,7-dimethoxyquinolin-3-yl)oxyboronic acid
SMILESCOc1cc2cc(OB(O)O)cnc2cc1OC
InChIInChI=1S/C11H12BNO5/c1-16-10-4-7-3-8(18-12(14)15)6-13-9(7)5-11(10)17-2/h3-6,14-15H,1-2H3
InChIKeyZCFRBWMCYOFRJH-UHFFFAOYSA-N
XLogP0.60
TPSA81.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.03
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-(6,7-dimethoxyquinolin-3-yl)oxyaniline
CID 141479585
(6-methoxy-5-methyl-3-pyridinyl)oxyboronic acid
CID 142793911
(3-ethyl-7-methoxyquinolin-6-yl)boronic acid
CID 125469640
(3,4-dimethoxyphenyl) 6,7-dimethoxyquinoline-3-carboxylate
CID 154447229
3-(3,5-diphenylphenyl)-6,7-dimethoxyquinoline
CID 56596003
3-(3,4-dichlorophenyl)-6,7-dimethoxyquinoline
CID 10065445
(6-chloro-3-methoxynaphthalen-2-yl)oxyboronic acid
CID 175940290
7-(4-chlorophenoxy)-N-hydroxy-6-methoxyquinoline-3-carboxamide
CID 58525546
(6-fluoro-5-methyl-3-pyridinyl)oxyboronic acid
CID 142770118
[6-(difluoromethyl)-5-methyl-3-pyridinyl]oxyboronic acid
CID 177254543
6,7-dimethoxy-2-tritioquinoline
CID 173196724
ethyl 4-(6,7-dimethoxyquinolin-3-yl)benzoate
CID 10042684

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxyquinolin-3-yl)oxyboronic acid?
The IUPAC name of (6,7-dimethoxyquinolin-3-yl)oxyboronic acid (CID 156654423) is (6,7-dimethoxyquinolin-3-yl)oxyboronic acid.
What is the SMILES notation for (6,7-dimethoxyquinolin-3-yl)oxyboronic acid?
The canonical SMILES for (6,7-dimethoxyquinolin-3-yl)oxyboronic acid is COc1cc2cc(OB(O)O)cnc2cc1OC.
What is the InChIKey of (6,7-dimethoxyquinolin-3-yl)oxyboronic acid?
The InChIKey is ZCFRBWMCYOFRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BNO5/c1-16-10-4-7-3-8(18-12(14)15)6-13-9(7)5-11(10)17-2/h3-6,14-15H,1-2H3.
What are the key properties of (6,7-dimethoxyquinolin-3-yl)oxyboronic acid?
(6,7-dimethoxyquinolin-3-yl)oxyboronic acid has a molecular weight of 249.03 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxyquinolin-3-yl)oxyboronic acid is sourced from PubChem (CID 156654423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).