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

C19H18BN3O5 — CID 66726512

IUPAC2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(2-propan-2-yloxyethoxy)pyridine-3,5-dicarbonitrile
SMILESCC(C)OCCOc1nc(Oc2ccc3c(c2)COB3O)c(C#N)cc1C#N
InChIInChI=1S/C19H18BN3O5/c1-12(2)25-5-6-26-18-13(9-21)7-14(10-22)19(23-18)28-16-3-4-17-15(8-16)11-27-20(17)24/h3-4,7-8,12,24H,5-6,11H2,1-2H3
InChIKeyVUKLRTNDLAMXGZ-UHFFFAOYSA-N
MW379.18 g/mol
LogP1.64
Rot. Bonds7

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

2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(2-propan-2-yloxyethoxy)pyridine-3,5-dicarbonitrile (PubChem CID 66726512) has the molecular formula C19H18BN3O5 and a molecular weight of 379.18 g/mol. Its IUPAC name is 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(2-propan-2-yloxyethoxy)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(2-propan-2-yloxyethoxy)pyridine-3,5-dicarbonitrile
PubChem CID66726512
Molecular FormulaC19H18BN3O5
Molecular Weight379.18 g/mol
Exact Mass379.13
IUPAC Name2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(2-propan-2-yloxyethoxy)pyridine-3,5-dicarbonitrile
SMILESCC(C)OCCOc1nc(Oc2ccc3c(c2)COB3O)c(C#N)cc1C#N
InChIInChI=1S/C19H18BN3O5/c1-12(2)25-5-6-26-18-13(9-21)7-14(10-22)19(23-18)28-16-3-4-17-15(8-16)11-27-20(17)24/h3-4,7-8,12,24H,5-6,11H2,1-2H3
InChIKeyVUKLRTNDLAMXGZ-UHFFFAOYSA-N
XLogP1.64
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.18
LogP ≤ 51.64
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(2-propan-2-yloxyethoxy)pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(2-propan-2-yloxyethoxy)pyridine-3,5-dicarbonitrile (CID 66726512) is 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(2-propan-2-yloxyethoxy)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(2-propan-2-yloxyethoxy)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(2-propan-2-yloxyethoxy)pyridine-3,5-dicarbonitrile is CC(C)OCCOc1nc(Oc2ccc3c(c2)COB3O)c(C#N)cc1C#N.
What is the InChIKey of 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(2-propan-2-yloxyethoxy)pyridine-3,5-dicarbonitrile?
The InChIKey is VUKLRTNDLAMXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BN3O5/c1-12(2)25-5-6-26-18-13(9-21)7-14(10-22)19(23-18)28-16-3-4-17-15(8-16)11-27-20(17)24/h3-4,7-8,12,24H,5-6,11H2,1-2H3.
What are the key properties of 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(2-propan-2-yloxyethoxy)pyridine-3,5-dicarbonitrile?
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(2-propan-2-yloxyethoxy)pyridine-3,5-dicarbonitrile has a molecular weight of 379.18 g/mol, XLogP of 1.64, 7 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-(2-propan-2-yloxyethoxy)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 66726512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).