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

C18H18BClN2O6 — CID 53346232

IUPAC5-chloro-2-(2,3-dimethoxypropoxy)-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile
SMILESCOCC(COc1nc(Oc2ccc3c(c2)COB3O)c(Cl)cc1C#N)OC
InChIInChI=1S/C18H18BClN2O6/c1-24-9-14(25-2)10-26-17-11(7-21)6-16(20)18(22-17)28-13-3-4-15-12(5-13)8-27-19(15)23/h3-6,14,23H,8-10H2,1-2H3
InChIKeyWLRPIEXEHDHNIW-UHFFFAOYSA-N
MW404.62 g/mol
LogP1.66
Rot. Bonds8

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

5-chloro-2-(2,3-dimethoxypropoxy)-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile (PubChem CID 53346232) has the molecular formula C18H18BClN2O6 and a molecular weight of 404.62 g/mol. Its IUPAC name is 5-chloro-2-(2,3-dimethoxypropoxy)-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-chloro-2-(2,3-dimethoxypropoxy)-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile
PubChem CID53346232
Molecular FormulaC18H18BClN2O6
Molecular Weight404.62 g/mol
Exact Mass404.09
IUPAC Name5-chloro-2-(2,3-dimethoxypropoxy)-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile
SMILESCOCC(COc1nc(Oc2ccc3c(c2)COB3O)c(Cl)cc1C#N)OC
InChIInChI=1S/C18H18BClN2O6/c1-24-9-14(25-2)10-26-17-11(7-21)6-16(20)18(22-17)28-13-3-4-15-12(5-13)8-27-19(15)23/h3-6,14,23H,8-10H2,1-2H3
InChIKeyWLRPIEXEHDHNIW-UHFFFAOYSA-N
XLogP1.66
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.62
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-Chloro-6-(1-hydroxy-1,3-dihydrobenzo(c)(1,2)oxaborol-5-yloxy)-2-(2-isopropoxyethoxy)nicotinonitrile
CID 53344586
6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile
CID 53346230
5-Chloro-6-[(1,3-dihydro-1-hydroxy-2,1-benzoxaborol-5-YL)oxy]-2-[(4-oxopentyl)oxy]-3-pyridinecarbonitrile
CID 46911066
5-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(4-oxopentoxy)pyridine-3-carbonitrile
CID 58080038
6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(4-oxopentoxy)pyridine-3-carbonitrile
CID 53346231
2-(1-Hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-5-yloxy)-6-(2-isopropoxyethoxy)pyridine-3,5-dicarbonitrile
CID 66726512
5-Chloro-6-(1-hydroxy-7-methyl-1,3-dihydrobenzo[c][1,2]oxaborol-5-yloxy)-2-(4-oxopentyloxy)nicotinonitrile
CID 66726540
5-Chloro-2-(2-cyclopropoxyethoxy)-6-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-5-yloxy)nicotinonitrile
CID 66726625
6-(1-Hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-5-yloxy)-2-(2-isopropoxyethoxy)-4-(trifluoromethyl)nicotinonitrile
CID 66726627
5-Chloro-6-(7-fluoro-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-5-yloxy)-2-(2-isopropoxyethoxy)nicotinonitrile
CID 66726637
5-Chloro-6-(1-hydroxy-7-methyl-1,3-dihydrobenzo[c][1,2]oxaborol-5-yloxy)-2-(2-isopropoxyethoxy)nicotinonitrile
CID 66726657
5-Chloro-6-(7-fluoro-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-5-yloxy)-2-(4-oxopentyloxy)nicotinonitrile
CID 66726665

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2,3-dimethoxypropoxy)-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile?
The IUPAC name of 5-chloro-2-(2,3-dimethoxypropoxy)-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile (CID 53346232) is 5-chloro-2-(2,3-dimethoxypropoxy)-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile.
What is the SMILES notation for 5-chloro-2-(2,3-dimethoxypropoxy)-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile?
The canonical SMILES for 5-chloro-2-(2,3-dimethoxypropoxy)-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile is COCC(COc1nc(Oc2ccc3c(c2)COB3O)c(Cl)cc1C#N)OC.
What is the InChIKey of 5-chloro-2-(2,3-dimethoxypropoxy)-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile?
The InChIKey is WLRPIEXEHDHNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BClN2O6/c1-24-9-14(25-2)10-26-17-11(7-21)6-16(20)18(22-17)28-13-3-4-15-12(5-13)8-27-19(15)23/h3-6,14,23H,8-10H2,1-2H3.
What are the key properties of 5-chloro-2-(2,3-dimethoxypropoxy)-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile?
5-chloro-2-(2,3-dimethoxypropoxy)-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile has a molecular weight of 404.62 g/mol, XLogP of 1.66, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2,3-dimethoxypropoxy)-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carbonitrile is sourced from PubChem (CID 53346232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).