2-[[3-cyano-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-pyridinyl]oxy]ethyl acetate

C17H15BN2O6 — CID 67439657

IUPAC2-[[3-cyano-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-pyridinyl]oxy]ethyl acetate
SMILESCC(=O)OCCOc1nc(Oc2ccc3c(c2)COB3O)ccc1C#N
InChIInChI=1S/C17H15BN2O6/c1-11(21)23-6-7-24-17-12(9-19)2-5-16(20-17)26-14-3-4-15-13(8-14)10-25-18(15)22/h2-5,8,22H,6-7,10H2,1H3
InChIKeyXIMHZMKMSZOFRT-UHFFFAOYSA-N
MW354.13 g/mol
LogP0.91
Rot. Bonds6

About 2-[[3-cyano-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-pyridinyl]oxy]ethyl acetate

2-[[3-cyano-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-pyridinyl]oxy]ethyl acetate (PubChem CID 67439657) has the molecular formula C17H15BN2O6 and a molecular weight of 354.13 g/mol. Its IUPAC name is 2-[[3-cyano-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-pyridinyl]oxy]ethyl acetate.

Molecular Properties

Compound Name2-[[3-cyano-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-pyridinyl]oxy]ethyl acetate
PubChem CID67439657
Molecular FormulaC17H15BN2O6
Molecular Weight354.13 g/mol
Exact Mass354.10
IUPAC Name2-[[3-cyano-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-pyridinyl]oxy]ethyl acetate
SMILESCC(=O)OCCOc1nc(Oc2ccc3c(c2)COB3O)ccc1C#N
InChIInChI=1S/C17H15BN2O6/c1-11(21)23-6-7-24-17-12(9-19)2-5-16(20-17)26-14-3-4-15-13(8-14)10-25-18(15)22/h2-5,8,22H,6-7,10H2,1H3
InChIKeyXIMHZMKMSZOFRT-UHFFFAOYSA-N
XLogP0.91
TPSA110.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.13
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[3-cyano-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-pyridinyl]oxy]ethyl acetate with MolForge

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Related Compounds

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
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-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-methylpyridine-3-carbonitrile
CID 58080016
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
6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-2-pentoxypyridine-3-carbonitrile
CID 46184479
4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile;hydrate
CID 162372196
ethyl 2-[5-cyano-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenoxy]acetate
CID 67440007
5-chloro-6-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(3-oxobutoxy)pyridine-3-carbonitrile
CID 90113318
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]pyridine
CID 71279066
4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzoic acid
CID 25010450

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-pyridinyl]oxy]ethyl acetate?
The IUPAC name of 2-[[3-cyano-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-pyridinyl]oxy]ethyl acetate (CID 67439657) is 2-[[3-cyano-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-pyridinyl]oxy]ethyl acetate.
What is the SMILES notation for 2-[[3-cyano-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-pyridinyl]oxy]ethyl acetate?
The canonical SMILES for 2-[[3-cyano-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-pyridinyl]oxy]ethyl acetate is CC(=O)OCCOc1nc(Oc2ccc3c(c2)COB3O)ccc1C#N.
What is the InChIKey of 2-[[3-cyano-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-pyridinyl]oxy]ethyl acetate?
The InChIKey is XIMHZMKMSZOFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BN2O6/c1-11(21)23-6-7-24-17-12(9-19)2-5-16(20-17)26-14-3-4-15-13(8-14)10-25-18(15)22/h2-5,8,22H,6-7,10H2,1H3.
What are the key properties of 2-[[3-cyano-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-pyridinyl]oxy]ethyl acetate?
2-[[3-cyano-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-pyridinyl]oxy]ethyl acetate has a molecular weight of 354.13 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-pyridinyl]oxy]ethyl acetate is sourced from PubChem (CID 67439657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).