2-(3,4-dimethoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)pyridine

C16H18BNO4 — CID 146722582

IUPAC2-(3,4-dimethoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)pyridine
SMILESCOc1ccc(-c2cccc(C3COB(O)C3)n2)cc1OC
InChIInChI=1S/C16H18BNO4/c1-20-15-7-6-11(8-16(15)21-2)13-4-3-5-14(18-13)12-9-17(19)22-10-12/h3-8,12,19H,9-10H2,1-2H3
InChIKeyRFGRYMNKQGYACY-UHFFFAOYSA-N
MW299.14 g/mol
LogP2.36
Rot. Bonds4

About 2-(3,4-dimethoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)pyridine

2-(3,4-dimethoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)pyridine (PubChem CID 146722582) has the molecular formula C16H18BNO4 and a molecular weight of 299.14 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)pyridine.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)pyridine
PubChem CID146722582
Molecular FormulaC16H18BNO4
Molecular Weight299.14 g/mol
Exact Mass299.13
IUPAC Name2-(3,4-dimethoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)pyridine
SMILESCOc1ccc(-c2cccc(C3COB(O)C3)n2)cc1OC
InChIInChI=1S/C16H18BNO4/c1-20-15-7-6-11(8-16(15)21-2)13-4-3-5-14(18-13)12-9-17(19)22-10-12/h3-8,12,19H,9-10H2,1-2H3
InChIKeyRFGRYMNKQGYACY-UHFFFAOYSA-N
XLogP2.36
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.14
LogP ≤ 52.36
H-Bond Donors ≤ 51
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-(3,4-dimethoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)pyridine?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)pyridine (CID 146722582) is 2-(3,4-dimethoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)pyridine.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)pyridine?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)pyridine is COc1ccc(-c2cccc(C3COB(O)C3)n2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)pyridine?
The InChIKey is RFGRYMNKQGYACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BNO4/c1-20-15-7-6-11(8-16(15)21-2)13-4-3-5-14(18-13)12-9-17(19)22-10-12/h3-8,12,19H,9-10H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)pyridine?
2-(3,4-dimethoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)pyridine has a molecular weight of 299.14 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-6-(2-hydroxyoxaborolan-4-yl)pyridine is sourced from PubChem (CID 146722582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).