Methyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyridine-2-carboxylate

Name: Methyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyridine-2-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₄H₁₂BNO₅ — CID 122178898

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACmethyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyridine-2-carboxylate

SMILESCOC(=O)c1ccc(Oc2ccc3c(c2)B(O)OC3)cn1

InChIInChI=1S/C14H12BNO5/c1-19-14(17)13-5-4-11(7-16-13)21-10-3-2-9-8-20-15(18)12(9)6-10/h2-7,18H,8H2,1H3

InChIKeyQHWAIGVINNFXBK-UHFFFAOYSA-N

MW285.06 g/mol

LogP0.88

Rot. Bonds3

About Methyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyridine-2-carboxylate

Methyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyridine-2-carboxylate (PubChem CID 122178898) has the molecular formula C₁₄H₁₂BNO₅ and a molecular weight of 285.06 g/mol. Its IUPAC name is methyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyridine-2-carboxylate.

Molecular Properties

Compound Name	Methyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyridine-2-carboxylate
PubChem CID	122178898
Molecular Formula	C₁₄H₁₂BNO₅
Molecular Weight	285.06 g/mol
Exact Mass	285.08
IUPAC Name	methyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyridine-2-carboxylate
SMILES	COC(=O)c1ccc(Oc2ccc3c(c2)B(O)OC3)cn1
InChI	InChI=1S/C14H12BNO5/c1-19-14(17)13-5-4-11(7-16-13)21-10-3-2-9-8-20-15(18)12(9)6-10/h2-7,18H,8H2,1H3
InChIKey	QHWAIGVINNFXBK-UHFFFAOYSA-N
XLogP	0.88
TPSA	77.88 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	21
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	285.06
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyridine-2-carboxylate?

The IUPAC name of Methyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyridine-2-carboxylate (CID 122178898) is methyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyridine-2-carboxylate.

What is the SMILES notation for Methyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyridine-2-carboxylate?

The canonical SMILES for Methyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyridine-2-carboxylate is COC(=O)c1ccc(Oc2ccc3c(c2)B(O)OC3)cn1.

What is the InChIKey of Methyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyridine-2-carboxylate?

The InChIKey is QHWAIGVINNFXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BNO5/c1-19-14(17)13-5-4-11(7-16-13)21-10-3-2-9-8-20-15(18)12(9)6-10/h2-7,18H,8H2,1H3.

What are the key properties of Methyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyridine-2-carboxylate?

Methyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyridine-2-carboxylate has a molecular weight of 285.06 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyridine-2-carboxylate is sourced from PubChem (CID 122178898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 122178898 — identifiers, structure, computed properties (public domain)

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