6-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxypyridine-3-carbonitrile

C14H10BFN2O4 — CID 67439685

IUPAC6-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxypyridine-3-carbonitrile
SMILESCOc1nc(Oc2cc3c(cc2F)B(O)OC3)ccc1C#N
InChIInChI=1S/C14H10BFN2O4/c1-20-14-8(6-17)2-3-13(18-14)22-12-4-9-7-21-15(19)10(9)5-11(12)16/h2-5,19H,7H2,1H3
InChIKeyPOTQJCAZSLVJIC-UHFFFAOYSA-N
MW300.05 g/mol
LogP1.11
Rot. Bonds3

About 6-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxypyridine-3-carbonitrile

6-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxypyridine-3-carbonitrile (PubChem CID 67439685) has the molecular formula C14H10BFN2O4 and a molecular weight of 300.05 g/mol. Its IUPAC name is 6-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxypyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxypyridine-3-carbonitrile
PubChem CID67439685
Molecular FormulaC14H10BFN2O4
Molecular Weight300.05 g/mol
Exact Mass300.07
IUPAC Name6-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxypyridine-3-carbonitrile
SMILESCOc1nc(Oc2cc3c(cc2F)B(O)OC3)ccc1C#N
InChIInChI=1S/C14H10BFN2O4/c1-20-14-8(6-17)2-3-13(18-14)22-12-4-9-7-21-15(19)10(9)5-11(12)16/h2-5,19H,7H2,1H3
InChIKeyPOTQJCAZSLVJIC-UHFFFAOYSA-N
XLogP1.11
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.05
LogP ≤ 51.11
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 6-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxypyridine-3-carbonitrile?
The IUPAC name of 6-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxypyridine-3-carbonitrile (CID 67439685) is 6-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxypyridine-3-carbonitrile.
What is the SMILES notation for 6-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxypyridine-3-carbonitrile?
The canonical SMILES for 6-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxypyridine-3-carbonitrile is COc1nc(Oc2cc3c(cc2F)B(O)OC3)ccc1C#N.
What is the InChIKey of 6-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxypyridine-3-carbonitrile?
The InChIKey is POTQJCAZSLVJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BFN2O4/c1-20-14-8(6-17)2-3-13(18-14)22-12-4-9-7-21-15(19)10(9)5-11(12)16/h2-5,19H,7H2,1H3.
What are the key properties of 6-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxypyridine-3-carbonitrile?
6-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxypyridine-3-carbonitrile has a molecular weight of 300.05 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-methoxypyridine-3-carbonitrile is sourced from PubChem (CID 67439685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).