6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-methylpyridine;1-hydroxy-5-(4-isocyano-3-methylphenoxy)-2,3-dihydro-1-benzoborole

C30H25B2N3O5 — CID 158664119

About 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-methylpyridine;1-hydroxy-5-(4-isocyano-3-methylphenoxy)-2,3-dihydro-1-benzoborole

6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-methylpyridine;1-hydroxy-5-(4-isocyano-3-methylphenoxy)-2,3-dihydro-1-benzoborole (PubChem CID 158664119) has the molecular formula C30H25B2N3O5 and a molecular weight of 529.17 g/mol. Its IUPAC name is 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-methylpyridine;1-hydroxy-5-(4-isocyano-3-methylphenoxy)-2,3-dihydro-1-benzoborole.

Molecular Properties

• Compound Name: 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-methylpyridine;1-hydroxy-5-(4-isocyano-3-methylphenoxy)-2,3-dihydro-1-benzoborole
• PubChem CID: 158664119
• Molecular Formula: C30H25B2N3O5
• Molecular Weight: 529.17 g/mol
• Exact Mass: 529.20
• IUPAC Name: 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-methylpyridine;1-hydroxy-5-(4-isocyano-3-methylphenoxy)-2,3-dihydro-1-benzoborole
• SMILES: [C-]#[N+]c1ccc(Oc2ccc3c(c2)CCB3O)cc1C.[C-]#[N+]c1ccc(Oc2ccc3c(c2)COB3O)nc1C
• InChI: InChI=1S/C16H14BNO2.C14H11BN2O3/c1-11-9-13(4-6-16(11)18-2)20-14-3-5-15-12(10-14)7-8-17(15)19;1-9-13(16-2)5-6-14(17-9)20-11-3-4-12-10(7-11)8-19-15(12)18/h3-6,9-10,19H,7-8H2,1H3;3-7,18H,8H2,1H3
• InChIKey: IDDDYWCOWOXVEG-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 89.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.17
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-methylpyridine;1-hydroxy-5-(4-isocyano-3-methylphenoxy)-2,3-dihydro-1-benzoborole?

The IUPAC name of 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-methylpyridine;1-hydroxy-5-(4-isocyano-3-methylphenoxy)-2,3-dihydro-1-benzoborole (CID 158664119) is 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-methylpyridine;1-hydroxy-5-(4-isocyano-3-methylphenoxy)-2,3-dihydro-1-benzoborole.

What is the SMILES notation for 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-methylpyridine;1-hydroxy-5-(4-isocyano-3-methylphenoxy)-2,3-dihydro-1-benzoborole?

The canonical SMILES for 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-methylpyridine;1-hydroxy-5-(4-isocyano-3-methylphenoxy)-2,3-dihydro-1-benzoborole is [C-]#[N+]c1ccc(Oc2ccc3c(c2)CCB3O)cc1C.[C-]#[N+]c1ccc(Oc2ccc3c(c2)COB3O)nc1C.

What is the InChIKey of 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-methylpyridine;1-hydroxy-5-(4-isocyano-3-methylphenoxy)-2,3-dihydro-1-benzoborole?

The InChIKey is IDDDYWCOWOXVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BNO2.C14H11BN2O3/c1-11-9-13(4-6-16(11)18-2)20-14-3-5-15-12(10-14)7-8-17(15)19;1-9-13(16-2)5-6-14(17-9)20-11-3-4-12-10(7-11)8-19-15(12)18/h3-6,9-10,19H,7-8H2,1H3;3-7,18H,8H2,1H3.

What are the key properties of 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-methylpyridine;1-hydroxy-5-(4-isocyano-3-methylphenoxy)-2,3-dihydro-1-benzoborole?

6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-methylpyridine;1-hydroxy-5-(4-isocyano-3-methylphenoxy)-2,3-dihydro-1-benzoborole has a molecular weight of 529.17 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-methylpyridine;1-hydroxy-5-(4-isocyano-3-methylphenoxy)-2,3-dihydro-1-benzoborole is sourced from PubChem (CID 158664119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).