2-[(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;2-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;6-[(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;6-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;6-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;methane

C101H110B6N12O18 — CID 160965477

About 2-[(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;2-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;6-[(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;6-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;6-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;methane

2-[(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;2-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;6-[(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;6-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;6-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;methane (PubChem CID 160965477) has the molecular formula C101H110B6N12O18 and a molecular weight of 1844.93 g/mol. Its IUPAC name is 2-[(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;2-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;6-[(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;6-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;6-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;methane.

Molecular Properties

• Compound Name: 2-[(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;2-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;6-[(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;6-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;6-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;methane
• PubChem CID: 160965477
• Molecular Formula: C101H110B6N12O18
• Molecular Weight: 1844.93 g/mol
• Exact Mass: 1844.86
• IUPAC Name: 2-[(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;2-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;6-[(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;6-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;6-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;methane
• SMILES: C.C.C.C.C.Cc1cc(C#N)c(Oc2cc(C)c3c(c2)COB3O)nc1C.Cc1cc(C#N)c(Oc2ccc3c(c2C)COB3O)nc1C.Cc1cc(Oc2cc(C#N)c(C)c(C)n2)cc2c1B(O)OC2.Cc1cc2c(cc1Oc1cc(C#N)c(C)c(C)n1)COB2O.Cc1cc2c(cc1Oc1nc(C)c(C)cc1C#N)COB2O.Cc1nc(Oc2ccc3c(c2C)COB3O)cc(C#N)c1C
• InChI: InChI=1S/6C16H15BN2O3.5CH4/c1-9-4-14-13(8-21-17(14)20)5-15(9)22-16-6-12(7-18)10(2)11(3)19-16;1-9-4-14(5-13-8-21-17(20)16(9)13)22-15-6-12(7-18)10(2)11(3)19-15;1-9-4-12(7-18)16(19-11(9)3)22-15-6-13-8-21-17(20)14(13)5-10(15)2;1-9-4-12(7-18)16(19-11(9)3)22-14-5-10(2)15-13(6-14)8-21-17(15)20;1-9-11(3)19-16(6-12(9)7-18)22-15-5-4-14-13(10(15)2)8-21-17(14)20;1-9-6-12(7-18)16(19-11(9)3)22-15-5-4-14-13(10(15)2)8-21-17(14)20;;;;;/h6*4-6,20H,8H2,1-3H3;5*1H4
• InChIKey: SXOHMYFSFHGGIC-UHFFFAOYSA-N
• XLogP: 14.51
• TPSA: 452.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 12
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1844.93
LogP ≤ 5	14.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;2-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;6-[(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;6-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;6-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;methane?

The IUPAC name of 2-[(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;2-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;6-[(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;6-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;6-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;methane (CID 160965477) is 2-[(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;2-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;6-[(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;6-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;6-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;methane.

What is the SMILES notation for 2-[(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;2-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;6-[(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;6-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;6-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;methane?

The canonical SMILES for 2-[(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;2-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;6-[(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;6-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;6-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;methane is C.C.C.C.C.Cc1cc(C#N)c(Oc2cc(C)c3c(c2)COB3O)nc1C.Cc1cc(C#N)c(Oc2ccc3c(c2C)COB3O)nc1C.Cc1cc(Oc2cc(C#N)c(C)c(C)n2)cc2c1B(O)OC2.Cc1cc2c(cc1Oc1cc(C#N)c(C)c(C)n1)COB2O.Cc1cc2c(cc1Oc1nc(C)c(C)cc1C#N)COB2O.Cc1nc(Oc2ccc3c(c2C)COB3O)cc(C#N)c1C.

What is the InChIKey of 2-[(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;2-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;6-[(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;6-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;6-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;methane?

The InChIKey is SXOHMYFSFHGGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/6C16H15BN2O3.5CH4/c1-9-4-14-13(8-21-17(14)20)5-15(9)22-16-6-12(7-18)10(2)11(3)19-16;1-9-4-14(5-13-8-21-17(20)16(9)13)22-15-6-12(7-18)10(2)11(3)19-15;1-9-4-12(7-18)16(19-11(9)3)22-15-6-13-8-21-17(20)14(13)5-10(15)2;1-9-4-12(7-18)16(19-11(9)3)22-14-5-10(2)15-13(6-14)8-21-17(15)20;1-9-11(3)19-16(6-12(9)7-18)22-15-5-4-14-13(10(15)2)8-21-17(14)20;1-9-6-12(7-18)16(19-11(9)3)22-15-5-4-14-13(10(15)2)8-21-17(14)20;;;;;/h6*4-6,20H,8H2,1-3H3;5*1H4.

What are the key properties of 2-[(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;2-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;6-[(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;6-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;6-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;methane?

2-[(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;2-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;6-[(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;6-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;6-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;methane has a molecular weight of 1844.93 g/mol, XLogP of 14.51, 12 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;2-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;6-[(1-hydroxy-4-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;6-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;6-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile;methane is sourced from PubChem (CID 160965477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).