6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(4-oxopentoxy)pyridine-3-carbonitrile

C18H17BN2O5 — CID 53346231

IUPAC6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(4-oxopentoxy)pyridine-3-carbonitrile
SMILESCC(=O)CCCOc1nc(Oc2ccc3c(c2)COB3O)ccc1C#N
InChIInChI=1S/C18H17BN2O5/c1-12(22)3-2-8-24-18-13(10-20)4-7-17(21-18)26-15-5-6-16-14(9-15)11-25-19(16)23/h4-7,9,23H,2-3,8,11H2,1H3
InChIKeySYDCFXKVJXJWSV-UHFFFAOYSA-N
MW352.16 g/mol
LogP1.71
Rot. Bonds7

About 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(4-oxopentoxy)pyridine-3-carbonitrile

6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(4-oxopentoxy)pyridine-3-carbonitrile (PubChem CID 53346231) has the molecular formula C18H17BN2O5 and a molecular weight of 352.16 g/mol. Its IUPAC name is 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(4-oxopentoxy)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(4-oxopentoxy)pyridine-3-carbonitrile
PubChem CID53346231
Molecular FormulaC18H17BN2O5
Molecular Weight352.16 g/mol
Exact Mass352.12
IUPAC Name6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(4-oxopentoxy)pyridine-3-carbonitrile
SMILESCC(=O)CCCOc1nc(Oc2ccc3c(c2)COB3O)ccc1C#N
InChIInChI=1S/C18H17BN2O5/c1-12(22)3-2-8-24-18-13(10-20)4-7-17(21-18)26-15-5-6-16-14(9-15)11-25-19(16)23/h4-7,9,23H,2-3,8,11H2,1H3
InChIKeySYDCFXKVJXJWSV-UHFFFAOYSA-N
XLogP1.71
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.16
LogP ≤ 51.71
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'}

Analyze 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(4-oxopentoxy)pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(4-oxopentoxy)pyridine-3-carbonitrile?
The IUPAC name of 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(4-oxopentoxy)pyridine-3-carbonitrile (CID 53346231) is 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(4-oxopentoxy)pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(4-oxopentoxy)pyridine-3-carbonitrile?
The canonical SMILES for 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(4-oxopentoxy)pyridine-3-carbonitrile is CC(=O)CCCOc1nc(Oc2ccc3c(c2)COB3O)ccc1C#N.
What is the InChIKey of 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(4-oxopentoxy)pyridine-3-carbonitrile?
The InChIKey is SYDCFXKVJXJWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BN2O5/c1-12(22)3-2-8-24-18-13(10-20)4-7-17(21-18)26-15-5-6-16-14(9-15)11-25-19(16)23/h4-7,9,23H,2-3,8,11H2,1H3.
What are the key properties of 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(4-oxopentoxy)pyridine-3-carbonitrile?
6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(4-oxopentoxy)pyridine-3-carbonitrile has a molecular weight of 352.16 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(4-oxopentoxy)pyridine-3-carbonitrile is sourced from PubChem (CID 53346231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).