5-chloro-6-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile

C19H20BClN2O5 — CID 66726657

IUPAC5-chloro-6-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile
SMILESCc1cc(Oc2nc(OCCOC(C)C)c(C#N)cc2Cl)cc2c1B(O)OC2
InChIInChI=1S/C19H20BClN2O5/c1-11(2)25-4-5-26-18-13(9-22)8-16(21)19(23-18)28-15-6-12(3)17-14(7-15)10-27-20(17)24/h6-8,11,24H,4-5,10H2,1-3H3
InChIKeyXQZSDSGBZZUHKR-UHFFFAOYSA-N
MW402.64 g/mol
LogP2.73
Rot. Bonds7

About 5-chloro-6-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile

5-chloro-6-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile (PubChem CID 66726657) has the molecular formula C19H20BClN2O5 and a molecular weight of 402.64 g/mol. Its IUPAC name is 5-chloro-6-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-chloro-6-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile
PubChem CID66726657
Molecular FormulaC19H20BClN2O5
Molecular Weight402.64 g/mol
Exact Mass402.12
IUPAC Name5-chloro-6-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile
SMILESCc1cc(Oc2nc(OCCOC(C)C)c(C#N)cc2Cl)cc2c1B(O)OC2
InChIInChI=1S/C19H20BClN2O5/c1-11(2)25-4-5-26-18-13(9-22)8-16(21)19(23-18)28-15-6-12(3)17-14(7-15)10-27-20(17)24/h6-8,11,24H,4-5,10H2,1-3H3
InChIKeyXQZSDSGBZZUHKR-UHFFFAOYSA-N
XLogP2.73
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.64
LogP ≤ 52.73
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-6-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile?
The IUPAC name of 5-chloro-6-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile (CID 66726657) is 5-chloro-6-[(1-hydroxy-7-methyl-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-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile?
The canonical SMILES for 5-chloro-6-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile is Cc1cc(Oc2nc(OCCOC(C)C)c(C#N)cc2Cl)cc2c1B(O)OC2.
What is the InChIKey of 5-chloro-6-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile?
The InChIKey is XQZSDSGBZZUHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BClN2O5/c1-11(2)25-4-5-26-18-13(9-22)8-16(21)19(23-18)28-15-6-12(3)17-14(7-15)10-27-20(17)24/h6-8,11,24H,4-5,10H2,1-3H3.
What are the key properties of 5-chloro-6-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile?
5-chloro-6-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile has a molecular weight of 402.64 g/mol, XLogP of 2.73, 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-7-methyl-3H-2,1-benzoxaborol-5-yl)oxy]-2-(2-propan-2-yloxyethoxy)pyridine-3-carbonitrile is sourced from PubChem (CID 66726657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).