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

C17H13BClFN2O5 — CID 90113318

IUPAC5-chloro-6-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(3-oxobutoxy)pyridine-3-carbonitrile
SMILESCC(=O)CCOc1nc(Oc2cc3c(cc2F)B(O)OC3)c(Cl)cc1C#N
InChIInChI=1S/C17H13BClFN2O5/c1-9(23)2-3-25-16-10(7-21)4-13(19)17(22-16)27-15-5-11-8-26-18(24)12(11)6-14(15)20/h4-6,24H,2-3,8H2,1H3
InChIKeySTZNSDHROIACBI-UHFFFAOYSA-N
MW390.56 g/mol
LogP2.11
Rot. Bonds6

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

5-chloro-6-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(3-oxobutoxy)pyridine-3-carbonitrile (PubChem CID 90113318) has the molecular formula C17H13BClFN2O5 and a molecular weight of 390.56 g/mol. Its IUPAC name is 5-chloro-6-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(3-oxobutoxy)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-chloro-6-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(3-oxobutoxy)pyridine-3-carbonitrile
PubChem CID90113318
Molecular FormulaC17H13BClFN2O5
Molecular Weight390.56 g/mol
Exact Mass390.06
IUPAC Name5-chloro-6-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(3-oxobutoxy)pyridine-3-carbonitrile
SMILESCC(=O)CCOc1nc(Oc2cc3c(cc2F)B(O)OC3)c(Cl)cc1C#N
InChIInChI=1S/C17H13BClFN2O5/c1-9(23)2-3-25-16-10(7-21)4-13(19)17(22-16)27-15-5-11-8-26-18(24)12(11)6-14(15)20/h4-6,24H,2-3,8H2,1H3
InChIKeySTZNSDHROIACBI-UHFFFAOYSA-N
XLogP2.11
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.56
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-chloro-6-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(3-oxobutoxy)pyridine-3-carbonitrile?
The IUPAC name of 5-chloro-6-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(3-oxobutoxy)pyridine-3-carbonitrile (CID 90113318) is 5-chloro-6-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(3-oxobutoxy)pyridine-3-carbonitrile.
What is the SMILES notation for 5-chloro-6-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(3-oxobutoxy)pyridine-3-carbonitrile?
The canonical SMILES for 5-chloro-6-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(3-oxobutoxy)pyridine-3-carbonitrile is CC(=O)CCOc1nc(Oc2cc3c(cc2F)B(O)OC3)c(Cl)cc1C#N.
What is the InChIKey of 5-chloro-6-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(3-oxobutoxy)pyridine-3-carbonitrile?
The InChIKey is STZNSDHROIACBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BClFN2O5/c1-9(23)2-3-25-16-10(7-21)4-13(19)17(22-16)27-15-5-11-8-26-18(24)12(11)6-14(15)20/h4-6,24H,2-3,8H2,1H3.
What are the key properties of 5-chloro-6-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(3-oxobutoxy)pyridine-3-carbonitrile?
5-chloro-6-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(3-oxobutoxy)pyridine-3-carbonitrile has a molecular weight of 390.56 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(3-oxobutoxy)pyridine-3-carbonitrile is sourced from PubChem (CID 90113318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).