2-methyl-6-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;3-methyl-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-methyl-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;1-methyl-5-(2-methylphenoxy)-3H-2,1-benzoxaborole;1-methyl-5-(3-methylphenoxy)-3H-2,1-benzoxaborole;1-methyl-5-(4-methylphenoxy)-3H-2,1-benzoxaborole

C87H87B6N3O12 — CID 159159444

About 2-methyl-6-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;3-methyl-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-methyl-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;1-methyl-5-(2-methylphenoxy)-3H-2,1-benzoxaborole;1-methyl-5-(3-methylphenoxy)-3H-2,1-benzoxaborole;1-methyl-5-(4-methylphenoxy)-3H-2,1-benzoxaborole

2-methyl-6-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;3-methyl-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-methyl-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;1-methyl-5-(2-methylphenoxy)-3H-2,1-benzoxaborole;1-methyl-5-(3-methylphenoxy)-3H-2,1-benzoxaborole;1-methyl-5-(4-methylphenoxy)-3H-2,1-benzoxaborole (PubChem CID 159159444) has the molecular formula C87H87B6N3O12 and a molecular weight of 1431.53 g/mol. Its IUPAC name is 2-methyl-6-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;3-methyl-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-methyl-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;1-methyl-5-(2-methylphenoxy)-3H-2,1-benzoxaborole;1-methyl-5-(3-methylphenoxy)-3H-2,1-benzoxaborole;1-methyl-5-(4-methylphenoxy)-3H-2,1-benzoxaborole.

Molecular Properties

• Compound Name: 2-methyl-6-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;3-methyl-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-methyl-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;1-methyl-5-(2-methylphenoxy)-3H-2,1-benzoxaborole;1-methyl-5-(3-methylphenoxy)-3H-2,1-benzoxaborole;1-methyl-5-(4-methylphenoxy)-3H-2,1-benzoxaborole
• PubChem CID: 159159444
• Molecular Formula: C87H87B6N3O12
• Molecular Weight: 1431.53 g/mol
• Exact Mass: 1431.68
• IUPAC Name: 2-methyl-6-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;3-methyl-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-methyl-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;1-methyl-5-(2-methylphenoxy)-3H-2,1-benzoxaborole;1-methyl-5-(3-methylphenoxy)-3H-2,1-benzoxaborole;1-methyl-5-(4-methylphenoxy)-3H-2,1-benzoxaborole
• SMILES: CB1OCc2cc(Oc3ccc(C)cc3)ccc21.CB1OCc2cc(Oc3ccc(C)cn3)ccc21.CB1OCc2cc(Oc3cccc(C)c3)ccc21.CB1OCc2cc(Oc3cccc(C)n3)ccc21.CB1OCc2cc(Oc3ccccc3C)ccc21.CB1OCc2cc(Oc3ncccc3C)ccc21
• InChI: InChI=1S/3C15H15BO2.3C14H14BNO2/c1-11-3-5-13(6-4-11)18-14-7-8-15-12(9-14)10-17-16(15)2;1-11-4-3-5-13(8-11)18-14-6-7-15-12(9-14)10-17-16(15)2;1-11-5-3-4-6-15(11)18-13-7-8-14-12(9-13)10-17-16(14)2;1-10-3-6-14(16-8-10)18-12-4-5-13-11(7-12)9-17-15(13)2;1-10-4-3-7-16-14(10)18-12-5-6-13-11(8-12)9-17-15(13)2;1-10-4-3-5-14(16-10)18-12-6-7-13-11(8-12)9-17-15(13)2/h3*3-9H,10H2,1-2H3;3*3-8H,9H2,1-2H3
• InChIKey: KKHRAHIAYJETFW-UHFFFAOYSA-N
• XLogP: 17.06
• TPSA: 149.43 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1431.53
LogP ≤ 5	17.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;3-methyl-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-methyl-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;1-methyl-5-(2-methylphenoxy)-3H-2,1-benzoxaborole;1-methyl-5-(3-methylphenoxy)-3H-2,1-benzoxaborole;1-methyl-5-(4-methylphenoxy)-3H-2,1-benzoxaborole?

The IUPAC name of 2-methyl-6-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;3-methyl-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-methyl-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;1-methyl-5-(2-methylphenoxy)-3H-2,1-benzoxaborole;1-methyl-5-(3-methylphenoxy)-3H-2,1-benzoxaborole;1-methyl-5-(4-methylphenoxy)-3H-2,1-benzoxaborole (CID 159159444) is 2-methyl-6-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;3-methyl-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-methyl-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;1-methyl-5-(2-methylphenoxy)-3H-2,1-benzoxaborole;1-methyl-5-(3-methylphenoxy)-3H-2,1-benzoxaborole;1-methyl-5-(4-methylphenoxy)-3H-2,1-benzoxaborole.

What is the SMILES notation for 2-methyl-6-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;3-methyl-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-methyl-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;1-methyl-5-(2-methylphenoxy)-3H-2,1-benzoxaborole;1-methyl-5-(3-methylphenoxy)-3H-2,1-benzoxaborole;1-methyl-5-(4-methylphenoxy)-3H-2,1-benzoxaborole?

The canonical SMILES for 2-methyl-6-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;3-methyl-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-methyl-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;1-methyl-5-(2-methylphenoxy)-3H-2,1-benzoxaborole;1-methyl-5-(3-methylphenoxy)-3H-2,1-benzoxaborole;1-methyl-5-(4-methylphenoxy)-3H-2,1-benzoxaborole is CB1OCc2cc(Oc3ccc(C)cc3)ccc21.CB1OCc2cc(Oc3ccc(C)cn3)ccc21.CB1OCc2cc(Oc3cccc(C)c3)ccc21.CB1OCc2cc(Oc3cccc(C)n3)ccc21.CB1OCc2cc(Oc3ccccc3C)ccc21.CB1OCc2cc(Oc3ncccc3C)ccc21.

What is the InChIKey of 2-methyl-6-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;3-methyl-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-methyl-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;1-methyl-5-(2-methylphenoxy)-3H-2,1-benzoxaborole;1-methyl-5-(3-methylphenoxy)-3H-2,1-benzoxaborole;1-methyl-5-(4-methylphenoxy)-3H-2,1-benzoxaborole?

The InChIKey is KKHRAHIAYJETFW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C15H15BO2.3C14H14BNO2/c1-11-3-5-13(6-4-11)18-14-7-8-15-12(9-14)10-17-16(15)2;1-11-4-3-5-13(8-11)18-14-6-7-15-12(9-14)10-17-16(15)2;1-11-5-3-4-6-15(11)18-13-7-8-14-12(9-13)10-17-16(14)2;1-10-3-6-14(16-8-10)18-12-4-5-13-11(7-12)9-17-15(13)2;1-10-4-3-7-16-14(10)18-12-5-6-13-11(8-12)9-17-15(13)2;1-10-4-3-5-14(16-10)18-12-6-7-13-11(8-12)9-17-15(13)2/h3*3-9H,10H2,1-2H3;3*3-8H,9H2,1-2H3.

What are the key properties of 2-methyl-6-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;3-methyl-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-methyl-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;1-methyl-5-(2-methylphenoxy)-3H-2,1-benzoxaborole;1-methyl-5-(3-methylphenoxy)-3H-2,1-benzoxaborole;1-methyl-5-(4-methylphenoxy)-3H-2,1-benzoxaborole?

2-methyl-6-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;3-methyl-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-methyl-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;1-methyl-5-(2-methylphenoxy)-3H-2,1-benzoxaborole;1-methyl-5-(3-methylphenoxy)-3H-2,1-benzoxaborole;1-methyl-5-(4-methylphenoxy)-3H-2,1-benzoxaborole has a molecular weight of 1431.53 g/mol, XLogP of 17.06, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-6-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;3-methyl-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;5-methyl-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine;1-methyl-5-(2-methylphenoxy)-3H-2,1-benzoxaborole;1-methyl-5-(3-methylphenoxy)-3H-2,1-benzoxaborole;1-methyl-5-(4-methylphenoxy)-3H-2,1-benzoxaborole is sourced from PubChem (CID 159159444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).