[4-methyl-3-(1-oxo-2H-isoquinolin-6-yl)phenyl]boronic acid

C16H14BNO3 — CID 90349182

IUPAC[4-methyl-3-(1-oxo-2H-isoquinolin-6-yl)phenyl]boronic acid
SMILESCc1ccc(B(O)O)cc1-c1ccc2c(=O)[nH]ccc2c1
InChIInChI=1S/C16H14BNO3/c1-10-2-4-13(17(20)21)9-15(10)11-3-5-14-12(8-11)6-7-18-16(14)19/h2-9,20-21H,1H3,(H,18,19)
InChIKeyZMWMHQCPIQODMM-UHFFFAOYSA-N
MW279.10 g/mol
LogP1.18
Rot. Bonds2

About [4-methyl-3-(1-oxo-2H-isoquinolin-6-yl)phenyl]boronic acid

[4-methyl-3-(1-oxo-2H-isoquinolin-6-yl)phenyl]boronic acid (PubChem CID 90349182) has the molecular formula C16H14BNO3 and a molecular weight of 279.10 g/mol. Its IUPAC name is [4-methyl-3-(1-oxo-2H-isoquinolin-6-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-methyl-3-(1-oxo-2H-isoquinolin-6-yl)phenyl]boronic acid
PubChem CID90349182
Molecular FormulaC16H14BNO3
Molecular Weight279.10 g/mol
Exact Mass279.11
IUPAC Name[4-methyl-3-(1-oxo-2H-isoquinolin-6-yl)phenyl]boronic acid
SMILESCc1ccc(B(O)O)cc1-c1ccc2c(=O)[nH]ccc2c1
InChIInChI=1S/C16H14BNO3/c1-10-2-4-13(17(20)21)9-15(10)11-3-5-14-12(8-11)6-7-18-16(14)19/h2-9,20-21H,1H3,(H,18,19)
InChIKeyZMWMHQCPIQODMM-UHFFFAOYSA-N
XLogP1.18
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.10
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 [4-methyl-3-(1-oxo-2H-isoquinolin-6-yl)phenyl]boronic acid?
The IUPAC name of [4-methyl-3-(1-oxo-2H-isoquinolin-6-yl)phenyl]boronic acid (CID 90349182) is [4-methyl-3-(1-oxo-2H-isoquinolin-6-yl)phenyl]boronic acid.
What is the SMILES notation for [4-methyl-3-(1-oxo-2H-isoquinolin-6-yl)phenyl]boronic acid?
The canonical SMILES for [4-methyl-3-(1-oxo-2H-isoquinolin-6-yl)phenyl]boronic acid is Cc1ccc(B(O)O)cc1-c1ccc2c(=O)[nH]ccc2c1.
What is the InChIKey of [4-methyl-3-(1-oxo-2H-isoquinolin-6-yl)phenyl]boronic acid?
The InChIKey is ZMWMHQCPIQODMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BNO3/c1-10-2-4-13(17(20)21)9-15(10)11-3-5-14-12(8-11)6-7-18-16(14)19/h2-9,20-21H,1H3,(H,18,19).
What are the key properties of [4-methyl-3-(1-oxo-2H-isoquinolin-6-yl)phenyl]boronic acid?
[4-methyl-3-(1-oxo-2H-isoquinolin-6-yl)phenyl]boronic acid has a molecular weight of 279.10 g/mol, XLogP of 1.18, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3-(1-oxo-2H-isoquinolin-6-yl)phenyl]boronic acid is sourced from PubChem (CID 90349182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).