3-chloro-2-[(1,4-dimethyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine

C46H38B3Cl3N6O8 — CID 158646718

About 3-chloro-2-[(1,4-dimethyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine

3-chloro-2-[(1,4-dimethyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine (PubChem CID 158646718) has the molecular formula C46H38B3Cl3N6O8 and a molecular weight of 941.64 g/mol. Its IUPAC name is 3-chloro-2-[(1,4-dimethyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine.

Molecular Properties

• Compound Name: 3-chloro-2-[(1,4-dimethyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine
• PubChem CID: 158646718
• Molecular Formula: C46H38B3Cl3N6O8
• Molecular Weight: 941.64 g/mol
• Exact Mass: 940.21
• IUPAC Name: 3-chloro-2-[(1,4-dimethyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine
• SMILES: [C-]#[N+]c1cc(Cl)c(Oc2cc(C)c3c(c2)COB3O)nc1C.[C-]#[N+]c1cc(Cl)c(Oc2cc3c(cc2C)B(O)OC3)nc1C.[C-]#[N+]c1cc(Cl)c(Oc2ccc3c(c2C)COB3C)nc1C
• InChI: InChI=1S/C16H14BClN2O2.2C15H12BClN2O3/c1-9-11-8-21-17(3)12(11)5-6-15(9)22-16-13(18)7-14(19-4)10(2)20-16;1-8-4-11-10(7-21-16(11)20)5-14(8)22-15-12(17)6-13(18-3)9(2)19-15;1-8-4-11(5-10-7-21-16(20)14(8)10)22-15-12(17)6-13(18-3)9(2)19-15/h5-7H,8H2,1-3H3;2*4-6,20H,7H2,1-2H3
• InChIKey: IBBBSMGFJMZCGI-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 147.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.64
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(1,4-dimethyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine?

The IUPAC name of 3-chloro-2-[(1,4-dimethyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine (CID 158646718) is 3-chloro-2-[(1,4-dimethyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine.

What is the SMILES notation for 3-chloro-2-[(1,4-dimethyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine?

The canonical SMILES for 3-chloro-2-[(1,4-dimethyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine is [C-]#[N+]c1cc(Cl)c(Oc2cc(C)c3c(c2)COB3O)nc1C.[C-]#[N+]c1cc(Cl)c(Oc2cc3c(cc2C)B(O)OC3)nc1C.[C-]#[N+]c1cc(Cl)c(Oc2ccc3c(c2C)COB3C)nc1C.

What is the InChIKey of 3-chloro-2-[(1,4-dimethyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine?

The InChIKey is IBBBSMGFJMZCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BClN2O2.2C15H12BClN2O3/c1-9-11-8-21-17(3)12(11)5-6-15(9)22-16-13(18)7-14(19-4)10(2)20-16;1-8-4-11-10(7-21-16(11)20)5-14(8)22-15-12(17)6-13(18-3)9(2)19-15;1-8-4-11(5-10-7-21-16(20)14(8)10)22-15-12(17)6-13(18-3)9(2)19-15/h5-7H,8H2,1-3H3;2*4-6,20H,7H2,1-2H3.

What are the key properties of 3-chloro-2-[(1,4-dimethyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine?

3-chloro-2-[(1,4-dimethyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine has a molecular weight of 941.64 g/mol, XLogP of 9.88, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-2-[(1,4-dimethyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(1-hydroxy-6-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine;3-chloro-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-6-methylpyridine is sourced from PubChem (CID 158646718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).