2-[6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-ol

C14H21BClNO3 — CID 162688204

IUPAC2-[6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(Cl)n1
InChIInChI=1S/C14H21BClNO3/c1-12(2,18)10-7-9(8-11(16)17-10)15-19-13(3,4)14(5,6)20-15/h7-8,18H,1-6H3
InChIKeyZIJNIWKUEVSPEZ-UHFFFAOYSA-N
MW297.59 g/mol
LogP2.26
Rot. Bonds2

About 2-[6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-ol

2-[6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-ol (PubChem CID 162688204) has the molecular formula C14H21BClNO3 and a molecular weight of 297.59 g/mol. Its IUPAC name is 2-[6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-ol
PubChem CID162688204
Molecular FormulaC14H21BClNO3
Molecular Weight297.59 g/mol
Exact Mass297.13
IUPAC Name2-[6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(Cl)n1
InChIInChI=1S/C14H21BClNO3/c1-12(2,18)10-7-9(8-11(16)17-10)15-19-13(3,4)14(5,6)20-15/h7-8,18H,1-6H3
InChIKeyZIJNIWKUEVSPEZ-UHFFFAOYSA-N
XLogP2.26
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.59
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-[6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-ol (CID 162688204) is 2-[6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-ol is CC(C)(O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(Cl)n1.
What is the InChIKey of 2-[6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-ol?
The InChIKey is ZIJNIWKUEVSPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BClNO3/c1-12(2,18)10-7-9(8-11(16)17-10)15-19-13(3,4)14(5,6)20-15/h7-8,18H,1-6H3.
What are the key properties of 2-[6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-ol?
2-[6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-ol has a molecular weight of 297.59 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 162688204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).