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

C14H11BN2O3 — CID 58080016

IUPAC2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-methylpyridine-3-carbonitrile
SMILESCc1ccc(C#N)c(Oc2ccc3c(c2)COB3O)n1
InChIInChI=1S/C14H11BN2O3/c1-9-2-3-10(7-16)14(17-9)20-12-4-5-13-11(6-12)8-19-15(13)18/h2-6,18H,8H2,1H3
InChIKeyLLKXMXHTBVUWNU-UHFFFAOYSA-N
MW266.06 g/mol
LogP1.27
Rot. Bonds2

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

2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-methylpyridine-3-carbonitrile (PubChem CID 58080016) has the molecular formula C14H11BN2O3 and a molecular weight of 266.06 g/mol. Its IUPAC name is 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-methylpyridine-3-carbonitrile
PubChem CID58080016
Molecular FormulaC14H11BN2O3
Molecular Weight266.06 g/mol
Exact Mass266.09
IUPAC Name2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-methylpyridine-3-carbonitrile
SMILESCc1ccc(C#N)c(Oc2ccc3c(c2)COB3O)n1
InChIInChI=1S/C14H11BN2O3/c1-9-2-3-10(7-16)14(17-9)20-12-4-5-13-11(6-12)8-19-15(13)18/h2-6,18H,8H2,1H3
InChIKeyLLKXMXHTBVUWNU-UHFFFAOYSA-N
XLogP1.27
TPSA75.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.06
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
2-[[3-cyano-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-pyridinyl]oxy]ethyl acetate
CID 67439657
4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile;hydrate
CID 162372196
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
6-isocyano-2-[(1-methyl-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile
CID 58080043
6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-[2-methoxyethyl(methyl)amino]pyridine-3-carbonitrile
CID 67439874
6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(3-methoxypropylamino)pyridine-3-carbonitrile
CID 68796062
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3-methylpyridine
CID 88865506
1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole
CID 22346826
6-methyl-2-(4-methylsulfanylphenoxy)pyridine-3-carbonitrile
CID 63648336
5-(4-fluorophenoxy)-1-hydroxy-3H-2,1-benzoxaborole
CID 44591599

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-methylpyridine-3-carbonitrile?
The IUPAC name of 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-methylpyridine-3-carbonitrile (CID 58080016) is 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-methylpyridine-3-carbonitrile is Cc1ccc(C#N)c(Oc2ccc3c(c2)COB3O)n1.
What is the InChIKey of 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-methylpyridine-3-carbonitrile?
The InChIKey is LLKXMXHTBVUWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BN2O3/c1-9-2-3-10(7-16)14(17-9)20-12-4-5-13-11(6-12)8-19-15(13)18/h2-6,18H,8H2,1H3.
What are the key properties of 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-methylpyridine-3-carbonitrile?
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-methylpyridine-3-carbonitrile has a molecular weight of 266.06 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 58080016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).