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

C18H18BClN2O5 — CID 53344586

IUPAC5-chloro-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile
SMILESCC(C)OCCOc1nc(Oc2ccc3c(c2)COB3O)c(Cl)cc1C#N
InChIInChI=1S/C18H18BClN2O5/c1-11(2)24-5-6-25-17-12(9-21)8-16(20)18(22-17)27-14-3-4-15-13(7-14)10-26-19(15)23/h3-4,7-8,11,23H,5-6,10H2,1-2H3
InChIKeyBKBBEYMNJXXDAQ-UHFFFAOYSA-N
MW388.62 g/mol
LogP2.42
Rot. Bonds7

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

5-chloro-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile (PubChem CID 53344586) has the molecular formula C18H18BClN2O5 and a molecular weight of 388.62 g/mol. Its IUPAC name is 5-chloro-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-chloro-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile
PubChem CID53344586
Molecular FormulaC18H18BClN2O5
Molecular Weight388.62 g/mol
Exact Mass388.10
IUPAC Name5-chloro-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile
SMILESCC(C)OCCOc1nc(Oc2ccc3c(c2)COB3O)c(Cl)cc1C#N
InChIInChI=1S/C18H18BClN2O5/c1-11(2)24-5-6-25-17-12(9-21)8-16(20)18(22-17)27-14-3-4-15-13(7-14)10-26-19(15)23/h3-4,7-8,11,23H,5-6,10H2,1-2H3
InChIKeyBKBBEYMNJXXDAQ-UHFFFAOYSA-N
XLogP2.42
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.62
LogP ≤ 52.42
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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Related Compounds

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
5-Chloro-2-(2,3-dimethoxypropoxy)-6-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-5-yloxy)nicotinonitrile
CID 53346232
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-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile?
The IUPAC name of 5-chloro-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile (CID 53344586) is 5-chloro-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile.
What is the SMILES notation for 5-chloro-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile?
The canonical SMILES for 5-chloro-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)c(Cl)cc1C#N.
What is the InChIKey of 5-chloro-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile?
The InChIKey is BKBBEYMNJXXDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BClN2O5/c1-11(2)24-5-6-25-17-12(9-21)8-16(20)18(22-17)27-14-3-4-15-13(7-14)10-26-19(15)23/h3-4,7-8,11,23H,5-6,10H2,1-2H3.
What are the key properties of 5-chloro-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile?
5-chloro-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile has a molecular weight of 388.62 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile is sourced from PubChem (CID 53344586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).