[2-[(6-methoxyquinolin-1-ium-1-yl)methyl]phenyl]boronic acid

C17H17BNO3+ — CID 59303580

IUPAC[2-[(6-methoxyquinolin-1-ium-1-yl)methyl]phenyl]boronic acid
SMILESCOc1ccc2c(ccc[n+]2Cc2ccccc2B(O)O)c1
InChIInChI=1S/C17H17BNO3/c1-22-15-8-9-17-13(11-15)6-4-10-19(17)12-14-5-2-3-7-16(14)18(20)21/h2-11,20-21H,12H2,1H3/q+1
InChIKeyMTHWFXQIXSEKHI-UHFFFAOYSA-N
MW294.14 g/mol
LogP0.86
Rot. Bonds4

About [2-[(6-methoxyquinolin-1-ium-1-yl)methyl]phenyl]boronic acid

[2-[(6-methoxyquinolin-1-ium-1-yl)methyl]phenyl]boronic acid (PubChem CID 59303580) has the molecular formula C17H17BNO3+ and a molecular weight of 294.14 g/mol. Its IUPAC name is [2-[(6-methoxyquinolin-1-ium-1-yl)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[(6-methoxyquinolin-1-ium-1-yl)methyl]phenyl]boronic acid
PubChem CID59303580
Molecular FormulaC17H17BNO3+
Molecular Weight294.14 g/mol
Exact Mass294.13
IUPAC Name[2-[(6-methoxyquinolin-1-ium-1-yl)methyl]phenyl]boronic acid
SMILESCOc1ccc2c(ccc[n+]2Cc2ccccc2B(O)O)c1
InChIInChI=1S/C17H17BNO3/c1-22-15-8-9-17-13(11-15)6-4-10-19(17)12-14-5-2-3-7-16(14)18(20)21/h2-11,20-21H,12H2,1H3/q+1
InChIKeyMTHWFXQIXSEKHI-UHFFFAOYSA-N
XLogP0.86
TPSA53.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.14
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-1-propylquinolin-1-ium
CID 782024
2-[4-[(6-methoxyquinolin-1-ium-1-yl)methyl]phenyl]benzonitrile
CID 75493303
1-(3-methoxyphenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone
CID 3929489
8-(6-methoxyquinolin-1-ium-1-yl)octanoate;hydrobromide
CID 171374528
1-(4-fluorophenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone bromide
CID 45053839
6-methoxy-1-oxidoquinolin-1-ium;dihydrate
CID 2724229
[2-(benzylsulfanylmethyl)-4-methoxyphenyl]boronic acid
CID 65327845
1-(3-methoxyphenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide
CID 126958290
(3-methoxyphenyl)boronic acid
CID 2734370
(6-methoxynaphthalen-1-yl)methanethiol
CID 45117105
[4-methoxy-2-[(3-methoxyphenoxy)methyl]phenyl]boronic acid
CID 65327836
[4-[(5-methoxy-3H-benzimidazol-1-ium-1-yl)methyl]phenyl]boronic acid
CID 166027338

Frequently Asked Questions

What is the IUPAC name of [2-[(6-methoxyquinolin-1-ium-1-yl)methyl]phenyl]boronic acid?
The IUPAC name of [2-[(6-methoxyquinolin-1-ium-1-yl)methyl]phenyl]boronic acid (CID 59303580) is [2-[(6-methoxyquinolin-1-ium-1-yl)methyl]phenyl]boronic acid.
What is the SMILES notation for [2-[(6-methoxyquinolin-1-ium-1-yl)methyl]phenyl]boronic acid?
The canonical SMILES for [2-[(6-methoxyquinolin-1-ium-1-yl)methyl]phenyl]boronic acid is COc1ccc2c(ccc[n+]2Cc2ccccc2B(O)O)c1.
What is the InChIKey of [2-[(6-methoxyquinolin-1-ium-1-yl)methyl]phenyl]boronic acid?
The InChIKey is MTHWFXQIXSEKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BNO3/c1-22-15-8-9-17-13(11-15)6-4-10-19(17)12-14-5-2-3-7-16(14)18(20)21/h2-11,20-21H,12H2,1H3/q+1.
What are the key properties of [2-[(6-methoxyquinolin-1-ium-1-yl)methyl]phenyl]boronic acid?
[2-[(6-methoxyquinolin-1-ium-1-yl)methyl]phenyl]boronic acid has a molecular weight of 294.14 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-methoxyquinolin-1-ium-1-yl)methyl]phenyl]boronic acid is sourced from PubChem (CID 59303580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).