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

C17H18BN3O4 — CID 68796062

IUPAC6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(3-methoxypropylamino)pyridine-3-carbonitrile
SMILESCOCCCNc1nc(Oc2ccc3c(c2)COB3O)ccc1C#N
InChIInChI=1S/C17H18BN3O4/c1-23-8-2-7-20-17-12(10-19)3-6-16(21-17)25-14-4-5-15-13(9-14)11-24-18(15)22/h3-6,9,22H,2,7-8,11H2,1H3,(H,20,21)
InChIKeyITFBZFYKSOTNNB-UHFFFAOYSA-N
MW339.16 g/mol
LogP1.41
Rot. Bonds7

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

6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(3-methoxypropylamino)pyridine-3-carbonitrile (PubChem CID 68796062) has the molecular formula C17H18BN3O4 and a molecular weight of 339.16 g/mol. Its IUPAC name is 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(3-methoxypropylamino)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(3-methoxypropylamino)pyridine-3-carbonitrile
PubChem CID68796062
Molecular FormulaC17H18BN3O4
Molecular Weight339.16 g/mol
Exact Mass339.14
IUPAC Name6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(3-methoxypropylamino)pyridine-3-carbonitrile
SMILESCOCCCNc1nc(Oc2ccc3c(c2)COB3O)ccc1C#N
InChIInChI=1S/C17H18BN3O4/c1-23-8-2-7-20-17-12(10-19)3-6-16(21-17)25-14-4-5-15-13(9-14)11-24-18(15)22/h3-6,9,22H,2,7-8,11H2,1H3,(H,20,21)
InChIKeyITFBZFYKSOTNNB-UHFFFAOYSA-N
XLogP1.41
TPSA96.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.16
LogP ≤ 51.41
H-Bond Donors ≤ 52
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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Related Compounds

6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-[2-methoxyethyl(methyl)amino]pyridine-3-carbonitrile
CID 67439874
2-[[3-cyano-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-pyridinyl]oxy]ethyl acetate
CID 67439657
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-methylpyridine-3-carbonitrile
CID 58080016
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(3-oxobutoxy)pyridine-3,5-dicarbonitrile
CID 90113370
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(2-propan-2-yloxyethoxy)pyridine-3,5-dicarbonitrile
CID 66726512
4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile;hydrate
CID 162372196
2-[[6-[4-[4-[4-[[6-(2-acetyloxyethoxy)-5-cyano-2-pyridinyl]oxy]-2-(hydroxymethyl)phenyl]-6-[4-[[6-(2-acetyloxyethoxy)-5-isocyano-2-pyridinyl]oxy]-2-(hydroxymethyl)phenyl]-1,3,5,2,4,6-trioxatriborinan-2-yl]-3-(hydroxymethyl)phenoxy]-3-cyano-2-pyridinyl]oxy]ethyl acetate;2-[[6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-isocyano-2-pyridinyl]oxy]ethyl acetate
CID 159542786
6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-2-pentoxypyridine-3-carbonitrile
CID 46184479
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]pyridine
CID 71279066
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-4,5-dimethylbenzonitrile;5-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylbenzonitrile;2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5,6-dimethylpyridine-3-carbonitrile;6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2,3-dimethylpyridine-4-carbonitrile
CID 159006831
1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole
CID 22346826
2-(3-methoxypropylamino)pyridine-3-carbonitrile
CID 17221189

Frequently Asked Questions

What is the IUPAC name of 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(3-methoxypropylamino)pyridine-3-carbonitrile?
The IUPAC name of 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(3-methoxypropylamino)pyridine-3-carbonitrile (CID 68796062) is 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(3-methoxypropylamino)pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(3-methoxypropylamino)pyridine-3-carbonitrile?
The canonical SMILES for 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(3-methoxypropylamino)pyridine-3-carbonitrile is COCCCNc1nc(Oc2ccc3c(c2)COB3O)ccc1C#N.
What is the InChIKey of 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(3-methoxypropylamino)pyridine-3-carbonitrile?
The InChIKey is ITFBZFYKSOTNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BN3O4/c1-23-8-2-7-20-17-12(10-19)3-6-16(21-17)25-14-4-5-15-13(9-14)11-24-18(15)22/h3-6,9,22H,2,7-8,11H2,1H3,(H,20,21).
What are the key properties of 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(3-methoxypropylamino)pyridine-3-carbonitrile?
6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(3-methoxypropylamino)pyridine-3-carbonitrile has a molecular weight of 339.16 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 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-(3-methoxypropylamino)pyridine-3-carbonitrile is sourced from PubChem (CID 68796062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).