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

C14H12BNO5 — CID 122178898

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 Namemethyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyridine-2-carboxylate
PubChem CID122178898
Molecular FormulaC14H12BNO5
Molecular Weight285.06 g/mol
Exact Mass285.08
IUPAC Namemethyl 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
XLogP0.88
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.06
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).