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

C17H13BClFN2O5 — CID 90113318

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 Name: 5-chloro-6-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(3-oxobutoxy)pyridine-3-carbonitrile
• PubChem CID: 90113318
• Molecular Formula: C17H13BClFN2O5
• Molecular Weight: 390.56 g/mol
• Exact Mass: 390.06
• IUPAC Name: 5-chloro-6-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(3-oxobutoxy)pyridine-3-carbonitrile
• SMILES: CC(=O)CCOc1nc(Oc2cc3c(cc2F)B(O)OC3)c(Cl)cc1C#N
• InChI: 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
• InChIKey: STZNSDHROIACBI-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 101.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.56
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

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).