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

C19H17BClFN2O5 — CID 53346445

IUPAC6-[(6-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-fluoro-2-(5-oxohexoxy)pyridine-3-carbonitrile
SMILESCC(=O)CCCCOc1nc(Oc2cc3c(cc2Cl)B(O)OC3)c(F)cc1C#N
InChIInChI=1S/C19H17BClFN2O5/c1-11(25)4-2-3-5-27-18-12(9-23)6-16(22)19(24-18)29-17-7-13-10-28-20(26)14(13)8-15(17)21/h6-8,26H,2-5,10H2,1H3
InChIKeyCHYWYMDJBNNJEY-UHFFFAOYSA-N
MW418.62 g/mol
LogP2.89
Rot. Bonds8

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

6-[(6-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-fluoro-2-(5-oxohexoxy)pyridine-3-carbonitrile (PubChem CID 53346445) has the molecular formula C19H17BClFN2O5 and a molecular weight of 418.62 g/mol. Its IUPAC name is 6-[(6-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-fluoro-2-(5-oxohexoxy)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(6-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-fluoro-2-(5-oxohexoxy)pyridine-3-carbonitrile
PubChem CID53346445
Molecular FormulaC19H17BClFN2O5
Molecular Weight418.62 g/mol
Exact Mass418.09
IUPAC Name6-[(6-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-fluoro-2-(5-oxohexoxy)pyridine-3-carbonitrile
SMILESCC(=O)CCCCOc1nc(Oc2cc3c(cc2Cl)B(O)OC3)c(F)cc1C#N
InChIInChI=1S/C19H17BClFN2O5/c1-11(25)4-2-3-5-27-18-12(9-23)6-16(22)19(24-18)29-17-7-13-10-28-20(26)14(13)8-15(17)21/h6-8,26H,2-5,10H2,1H3
InChIKeyCHYWYMDJBNNJEY-UHFFFAOYSA-N
XLogP2.89
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.62
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(6-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-fluoro-2-(5-oxohexoxy)pyridine-3-carbonitrile?
The IUPAC name of 6-[(6-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-fluoro-2-(5-oxohexoxy)pyridine-3-carbonitrile (CID 53346445) is 6-[(6-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-fluoro-2-(5-oxohexoxy)pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(6-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-fluoro-2-(5-oxohexoxy)pyridine-3-carbonitrile?
The canonical SMILES for 6-[(6-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-fluoro-2-(5-oxohexoxy)pyridine-3-carbonitrile is CC(=O)CCCCOc1nc(Oc2cc3c(cc2Cl)B(O)OC3)c(F)cc1C#N.
What is the InChIKey of 6-[(6-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-fluoro-2-(5-oxohexoxy)pyridine-3-carbonitrile?
The InChIKey is CHYWYMDJBNNJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BClFN2O5/c1-11(25)4-2-3-5-27-18-12(9-23)6-16(22)19(24-18)29-17-7-13-10-28-20(26)14(13)8-15(17)21/h6-8,26H,2-5,10H2,1H3.
What are the key properties of 6-[(6-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-fluoro-2-(5-oxohexoxy)pyridine-3-carbonitrile?
6-[(6-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-fluoro-2-(5-oxohexoxy)pyridine-3-carbonitrile has a molecular weight of 418.62 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-fluoro-2-(5-oxohexoxy)pyridine-3-carbonitrile is sourced from PubChem (CID 53346445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).