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

C18H19BN2O5 — CID 53346230

IUPAC6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile
SMILESCC(C)OCCOc1nc(Oc2ccc3c(c2)COB3O)ccc1C#N
InChIInChI=1S/C18H19BN2O5/c1-12(2)23-7-8-24-18-13(10-20)3-6-17(21-18)26-15-4-5-16-14(9-15)11-25-19(16)22/h3-6,9,12,22H,7-8,11H2,1-2H3
InChIKeySKQUOFTWCDNRSP-UHFFFAOYSA-N
MW354.17 g/mol
LogP1.77
Rot. Bonds7

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

6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile (PubChem CID 53346230) has the molecular formula C18H19BN2O5 and a molecular weight of 354.17 g/mol. Its IUPAC name is 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile
PubChem CID53346230
Molecular FormulaC18H19BN2O5
Molecular Weight354.17 g/mol
Exact Mass354.14
IUPAC Name6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile
SMILESCC(C)OCCOc1nc(Oc2ccc3c(c2)COB3O)ccc1C#N
InChIInChI=1S/C18H19BN2O5/c1-12(2)23-7-8-24-18-13(10-20)3-6-17(21-18)26-15-4-5-16-14(9-15)11-25-19(16)22/h3-6,9,12,22H,7-8,11H2,1-2H3
InChIKeySKQUOFTWCDNRSP-UHFFFAOYSA-N
XLogP1.77
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 51.77
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-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile?
The IUPAC name of 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile (CID 53346230) is 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile?
The canonical SMILES for 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile is CC(C)OCCOc1nc(Oc2ccc3c(c2)COB3O)ccc1C#N.
What is the InChIKey of 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile?
The InChIKey is SKQUOFTWCDNRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BN2O5/c1-12(2)23-7-8-24-18-13(10-20)3-6-17(21-18)26-15-4-5-16-14(9-15)11-25-19(16)22/h3-6,9,12,22H,7-8,11H2,1-2H3.
What are the key properties of 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile?
6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile has a molecular weight of 354.17 g/mol, XLogP of 1.77, 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-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile is sourced from PubChem (CID 53346230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).