5-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(4-oxopentoxy)pyridine-3-carbonitrile

C18H16BClN2O5 — CID 58080038

IUPAC5-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(4-oxopentoxy)pyridine-3-carbonitrile
SMILESCC(=O)CCCOc1nc(Oc2ccc3c(c2)COB3O)c(C#N)cc1Cl
InChIInChI=1S/C18H16BClN2O5/c1-11(23)3-2-6-25-18-16(20)8-12(9-21)17(22-18)27-14-4-5-15-13(7-14)10-26-19(15)24/h4-5,7-8,24H,2-3,6,10H2,1H3
InChIKeyCGGDBFMTDWNCOY-UHFFFAOYSA-N
MW386.60 g/mol
LogP2.36
Rot. Bonds7

About 5-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(4-oxopentoxy)pyridine-3-carbonitrile

5-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(4-oxopentoxy)pyridine-3-carbonitrile (PubChem CID 58080038) has the molecular formula C18H16BClN2O5 and a molecular weight of 386.60 g/mol. Its IUPAC name is 5-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(4-oxopentoxy)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(4-oxopentoxy)pyridine-3-carbonitrile
PubChem CID58080038
Molecular FormulaC18H16BClN2O5
Molecular Weight386.60 g/mol
Exact Mass386.08
IUPAC Name5-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(4-oxopentoxy)pyridine-3-carbonitrile
SMILESCC(=O)CCCOc1nc(Oc2ccc3c(c2)COB3O)c(C#N)cc1Cl
InChIInChI=1S/C18H16BClN2O5/c1-11(23)3-2-6-25-18-16(20)8-12(9-21)17(22-18)27-14-4-5-15-13(7-14)10-26-19(15)24/h4-5,7-8,24H,2-3,6,10H2,1H3
InChIKeyCGGDBFMTDWNCOY-UHFFFAOYSA-N
XLogP2.36
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.60
LogP ≤ 52.36
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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(4-oxopentoxy)pyridine-3-carbonitrile?
The IUPAC name of 5-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(4-oxopentoxy)pyridine-3-carbonitrile (CID 58080038) is 5-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(4-oxopentoxy)pyridine-3-carbonitrile.
What is the SMILES notation for 5-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(4-oxopentoxy)pyridine-3-carbonitrile?
The canonical SMILES for 5-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(4-oxopentoxy)pyridine-3-carbonitrile is CC(=O)CCCOc1nc(Oc2ccc3c(c2)COB3O)c(C#N)cc1Cl.
What is the InChIKey of 5-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(4-oxopentoxy)pyridine-3-carbonitrile?
The InChIKey is CGGDBFMTDWNCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BClN2O5/c1-11(23)3-2-6-25-18-16(20)8-12(9-21)17(22-18)27-14-4-5-15-13(7-14)10-26-19(15)24/h4-5,7-8,24H,2-3,6,10H2,1H3.
What are the key properties of 5-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(4-oxopentoxy)pyridine-3-carbonitrile?
5-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(4-oxopentoxy)pyridine-3-carbonitrile has a molecular weight of 386.60 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(4-oxopentoxy)pyridine-3-carbonitrile is sourced from PubChem (CID 58080038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).