2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid

C13H10BFN2O5 — CID 58292702

IUPAC2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid
SMILESO=C(O)CC1OB(O)c2cc(Oc3cnccn3)cc(F)c21
InChIInChI=1S/C13H10BFN2O5/c15-9-4-7(21-11-6-16-1-2-17-11)3-8-13(9)10(5-12(18)19)22-14(8)20/h1-4,6,10,20H,5H2,(H,18,19)
InChIKeyNNCWQXCVZACADG-UHFFFAOYSA-N
MW304.04 g/mol
LogP0.64
Rot. Bonds4

About 2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid

2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid (PubChem CID 58292702) has the molecular formula C13H10BFN2O5 and a molecular weight of 304.04 g/mol. Its IUPAC name is 2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid
PubChem CID58292702
Molecular FormulaC13H10BFN2O5
Molecular Weight304.04 g/mol
Exact Mass304.07
IUPAC Name2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid
SMILESO=C(O)CC1OB(O)c2cc(Oc3cnccn3)cc(F)c21
InChIInChI=1S/C13H10BFN2O5/c15-9-4-7(21-11-6-16-1-2-17-11)3-8-13(9)10(5-12(18)19)22-14(8)20/h1-4,6,10,20H,5H2,(H,18,19)
InChIKeyNNCWQXCVZACADG-UHFFFAOYSA-N
XLogP0.64
TPSA101.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.04
LogP ≤ 50.64
H-Bond Donors ≤ 52
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 2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid?
The IUPAC name of 2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid (CID 58292702) is 2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid.
What is the SMILES notation for 2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid?
The canonical SMILES for 2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid is O=C(O)CC1OB(O)c2cc(Oc3cnccn3)cc(F)c21.
What is the InChIKey of 2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid?
The InChIKey is NNCWQXCVZACADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BFN2O5/c15-9-4-7(21-11-6-16-1-2-17-11)3-8-13(9)10(5-12(18)19)22-14(8)20/h1-4,6,10,20H,5H2,(H,18,19).
What are the key properties of 2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid?
2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid has a molecular weight of 304.04 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid is sourced from PubChem (CID 58292702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).