2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(3-oxobutoxy)pyridine-3,5-dicarbonitrile

C18H14BN3O5 — CID 90113370

IUPAC2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(3-oxobutoxy)pyridine-3,5-dicarbonitrile
SMILESCC(=O)CCOc1nc(Oc2ccc3c(c2)COB3O)c(C#N)cc1C#N
InChIInChI=1S/C18H14BN3O5/c1-11(23)4-5-25-17-12(8-20)6-13(9-21)18(22-17)27-15-2-3-16-14(7-15)10-26-19(16)24/h2-3,6-7,24H,4-5,10H2,1H3
InChIKeyPBXUPLGMOOSHKR-UHFFFAOYSA-N
MW363.14 g/mol
LogP1.19
Rot. Bonds6

About 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(3-oxobutoxy)pyridine-3,5-dicarbonitrile

2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(3-oxobutoxy)pyridine-3,5-dicarbonitrile (PubChem CID 90113370) has the molecular formula C18H14BN3O5 and a molecular weight of 363.14 g/mol. Its IUPAC name is 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(3-oxobutoxy)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(3-oxobutoxy)pyridine-3,5-dicarbonitrile
PubChem CID90113370
Molecular FormulaC18H14BN3O5
Molecular Weight363.14 g/mol
Exact Mass363.10
IUPAC Name2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(3-oxobutoxy)pyridine-3,5-dicarbonitrile
SMILESCC(=O)CCOc1nc(Oc2ccc3c(c2)COB3O)c(C#N)cc1C#N
InChIInChI=1S/C18H14BN3O5/c1-11(23)4-5-25-17-12(8-20)6-13(9-21)18(22-17)27-15-2-3-16-14(7-15)10-26-19(16)24/h2-3,6-7,24H,4-5,10H2,1H3
InChIKeyPBXUPLGMOOSHKR-UHFFFAOYSA-N
XLogP1.19
TPSA125.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.14
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(3-oxobutoxy)pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(3-oxobutoxy)pyridine-3,5-dicarbonitrile (CID 90113370) is 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(3-oxobutoxy)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(3-oxobutoxy)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(3-oxobutoxy)pyridine-3,5-dicarbonitrile is CC(=O)CCOc1nc(Oc2ccc3c(c2)COB3O)c(C#N)cc1C#N.
What is the InChIKey of 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(3-oxobutoxy)pyridine-3,5-dicarbonitrile?
The InChIKey is PBXUPLGMOOSHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BN3O5/c1-11(23)4-5-25-17-12(8-20)6-13(9-21)18(22-17)27-15-2-3-16-14(7-15)10-26-19(16)24/h2-3,6-7,24H,4-5,10H2,1H3.
What are the key properties of 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(3-oxobutoxy)pyridine-3,5-dicarbonitrile?
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(3-oxobutoxy)pyridine-3,5-dicarbonitrile has a molecular weight of 363.14 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(3-oxobutoxy)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 90113370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).