2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-6-isocyanopyridine;[6-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-pyridinyl]methanamine;methane;hydrochloride

C27H27B2ClN4O6 — CID 159082640

About 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-6-isocyanopyridine;[6-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-pyridinyl]methanamine;methane;hydrochloride

2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-6-isocyanopyridine;[6-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-pyridinyl]methanamine;methane;hydrochloride (PubChem CID 159082640) has the molecular formula C27H27B2ClN4O6 and a molecular weight of 560.61 g/mol. Its IUPAC name is 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-6-isocyanopyridine;[6-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-pyridinyl]methanamine;methane;hydrochloride.

Molecular Properties

• Compound Name: 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-6-isocyanopyridine;[6-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-pyridinyl]methanamine;methane;hydrochloride
• PubChem CID: 159082640
• Molecular Formula: C27H27B2ClN4O6
• Molecular Weight: 560.61 g/mol
• Exact Mass: 560.18
• IUPAC Name: 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-6-isocyanopyridine;[6-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-pyridinyl]methanamine;methane;hydrochloride
• SMILES: C.Cl.NCc1cccc(Oc2ccc3c(c2)B(O)OC3)n1.[C-]#[N+]c1cccc(Oc2ccc3c(c2)B(O)OC3)n1
• InChI: InChI=1S/C13H9BN2O3.C13H13BN2O3.CH4.ClH/c1-15-12-3-2-4-13(16-12)19-10-6-5-9-8-18-14(17)11(9)7-10;15-7-10-2-1-3-13(16-10)19-11-5-4-9-8-18-14(17)12(9)6-11;;/h2-7,17H,8H2;1-6,17H,7-8,15H2;1H4;1H
• InChIKey: SQMBFMXOUPWDNT-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 133.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.61
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-6-isocyanopyridine;[6-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-pyridinyl]methanamine;methane;hydrochloride?

The IUPAC name of 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-6-isocyanopyridine;[6-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-pyridinyl]methanamine;methane;hydrochloride (CID 159082640) is 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-6-isocyanopyridine;[6-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-pyridinyl]methanamine;methane;hydrochloride.

What is the SMILES notation for 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-6-isocyanopyridine;[6-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-pyridinyl]methanamine;methane;hydrochloride?

The canonical SMILES for 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-6-isocyanopyridine;[6-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-pyridinyl]methanamine;methane;hydrochloride is C.Cl.NCc1cccc(Oc2ccc3c(c2)B(O)OC3)n1.[C-]#[N+]c1cccc(Oc2ccc3c(c2)B(O)OC3)n1.

What is the InChIKey of 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-6-isocyanopyridine;[6-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-pyridinyl]methanamine;methane;hydrochloride?

The InChIKey is SQMBFMXOUPWDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BN2O3.C13H13BN2O3.CH4.ClH/c1-15-12-3-2-4-13(16-12)19-10-6-5-9-8-18-14(17)11(9)7-10;15-7-10-2-1-3-13(16-10)19-11-5-4-9-8-18-14(17)12(9)6-11;;/h2-7,17H,8H2;1-6,17H,7-8,15H2;1H4;1H.

What are the key properties of 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-6-isocyanopyridine;[6-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-pyridinyl]methanamine;methane;hydrochloride?

2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-6-isocyanopyridine;[6-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-pyridinyl]methanamine;methane;hydrochloride has a molecular weight of 560.61 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-6-isocyanopyridine;[6-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-pyridinyl]methanamine;methane;hydrochloride is sourced from PubChem (CID 159082640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).