2-[6-[(6-fluoro-2-pyridinyl)oxy]-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetic acid

C14H11BFNO5 — CID 59525529

IUPAC2-[6-[(6-fluoro-2-pyridinyl)oxy]-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetic acid
SMILESO=C(O)CC1OB(O)c2cc(Oc3cccc(F)n3)ccc21
InChIInChI=1S/C14H11BFNO5/c16-12-2-1-3-13(17-12)21-8-4-5-9-10(6-8)15(20)22-11(9)7-14(18)19/h1-6,11,20H,7H2,(H,18,19)
InChIKeySHRBWQHBPZUWTC-UHFFFAOYSA-N
MW303.05 g/mol
LogP1.25
Rot. Bonds4

About 2-[6-[(6-fluoro-2-pyridinyl)oxy]-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetic acid

2-[6-[(6-fluoro-2-pyridinyl)oxy]-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetic acid (PubChem CID 59525529) has the molecular formula C14H11BFNO5 and a molecular weight of 303.05 g/mol. Its IUPAC name is 2-[6-[(6-fluoro-2-pyridinyl)oxy]-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[(6-fluoro-2-pyridinyl)oxy]-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetic acid
PubChem CID59525529
Molecular FormulaC14H11BFNO5
Molecular Weight303.05 g/mol
Exact Mass303.07
IUPAC Name2-[6-[(6-fluoro-2-pyridinyl)oxy]-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetic acid
SMILESO=C(O)CC1OB(O)c2cc(Oc3cccc(F)n3)ccc21
InChIInChI=1S/C14H11BFNO5/c16-12-2-1-3-13(17-12)21-8-4-5-9-10(6-8)15(20)22-11(9)7-14(18)19/h1-6,11,20H,7H2,(H,18,19)
InChIKeySHRBWQHBPZUWTC-UHFFFAOYSA-N
XLogP1.25
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.05
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(6-fluoro-2-pyridinyl)oxy]-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetic acid?
The IUPAC name of 2-[6-[(6-fluoro-2-pyridinyl)oxy]-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetic acid (CID 59525529) is 2-[6-[(6-fluoro-2-pyridinyl)oxy]-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[(6-fluoro-2-pyridinyl)oxy]-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetic acid?
The canonical SMILES for 2-[6-[(6-fluoro-2-pyridinyl)oxy]-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetic acid is O=C(O)CC1OB(O)c2cc(Oc3cccc(F)n3)ccc21.
What is the InChIKey of 2-[6-[(6-fluoro-2-pyridinyl)oxy]-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetic acid?
The InChIKey is SHRBWQHBPZUWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BFNO5/c16-12-2-1-3-13(17-12)21-8-4-5-9-10(6-8)15(20)22-11(9)7-14(18)19/h1-6,11,20H,7H2,(H,18,19).
What are the key properties of 2-[6-[(6-fluoro-2-pyridinyl)oxy]-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetic acid?
2-[6-[(6-fluoro-2-pyridinyl)oxy]-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetic acid has a molecular weight of 303.05 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(6-fluoro-2-pyridinyl)oxy]-1-hydroxy-3H-2,1-benzoxaborol-3-yl]acetic acid is sourced from PubChem (CID 59525529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).