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

C62H54B4N6O12 — CID 159006831

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

2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-4,5-dimethylbenzonitrile;5-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylbenzonitrile;2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile (PubChem CID 159006831) has the molecular formula C62H54B4N6O12 and a molecular weight of 1118.39 g/mol. Its IUPAC name is 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-4,5-dimethylbenzonitrile;5-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylbenzonitrile;2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-4,5-dimethylbenzonitrile;5-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylbenzonitrile;2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile
• PubChem CID: 159006831
• Molecular Formula: C62H54B4N6O12
• Molecular Weight: 1118.39 g/mol
• Exact Mass: 1118.42
• IUPAC Name: 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-4,5-dimethylbenzonitrile;5-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylbenzonitrile;2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile
• SMILES: Cc1cc(C#N)c(Oc2ccc3c(c2)COB3O)cc1C.Cc1cc(C#N)c(Oc2ccc3c(c2)COB3O)nc1C.Cc1cc(Oc2ccc3c(c2)COB3O)cc(C#N)c1C.Cc1nc(Oc2ccc3c(c2)COB3O)cc(C#N)c1C
• InChI: InChI=1S/2C16H14BNO3.2C15H13BN2O3/c1-10-5-15(6-12(8-18)11(10)2)21-14-3-4-16-13(7-14)9-20-17(16)19;1-10-5-12(8-18)16(6-11(10)2)21-14-3-4-15-13(7-14)9-20-17(15)19;1-9-10(2)18-15(6-11(9)7-17)21-13-3-4-14-12(5-13)8-20-16(14)19;1-9-5-11(7-17)15(18-10(9)2)21-13-3-4-14-12(6-13)8-20-16(14)19/h2*3-7,19H,9H2,1-2H3;2*3-6,19H,8H2,1-2H3
• InChIKey: JSAGUPFPQXBBFV-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 275.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1118.39
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-4,5-dimethylbenzonitrile;5-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylbenzonitrile;2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile (CID 159006831) is 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-4,5-dimethylbenzonitrile;5-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylbenzonitrile;2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile.

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

The canonical SMILES for 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-4,5-dimethylbenzonitrile;5-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylbenzonitrile;2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile is Cc1cc(C#N)c(Oc2ccc3c(c2)COB3O)cc1C.Cc1cc(C#N)c(Oc2ccc3c(c2)COB3O)nc1C.Cc1cc(Oc2ccc3c(c2)COB3O)cc(C#N)c1C.Cc1nc(Oc2ccc3c(c2)COB3O)cc(C#N)c1C.

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

The InChIKey is JSAGUPFPQXBBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H14BNO3.2C15H13BN2O3/c1-10-5-15(6-12(8-18)11(10)2)21-14-3-4-16-13(7-14)9-20-17(16)19;1-10-5-12(8-18)16(6-11(10)2)21-14-3-4-15-13(7-14)9-20-17(15)19;1-9-10(2)18-15(6-11(9)7-17)21-13-3-4-14-12(5-13)8-20-16(14)19;1-9-5-11(7-17)15(18-10(9)2)21-13-3-4-14-12(6-13)8-20-16(14)19/h2*3-7,19H,9H2,1-2H3;2*3-6,19H,8H2,1-2H3.

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

2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-4,5-dimethylbenzonitrile;5-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylbenzonitrile;2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile has a molecular weight of 1118.39 g/mol, XLogP of 7.53, 8 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-4,5-dimethylbenzonitrile;5-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylbenzonitrile;2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile is sourced from PubChem (CID 159006831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).