4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazol-2-yl]pyridine

C14H18BN3O2 — CID 172644617

IUPAC4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazol-2-yl]pyridine
SMILESCC1(C)OB(c2cnc(-c3ccncc3)[nH]2)OC1(C)C
InChIInChI=1S/C14H18BN3O2/c1-13(2)14(3,4)20-15(19-13)11-9-17-12(18-11)10-5-7-16-8-6-10/h5-9H,1-4H3,(H,17,18)
InChIKeyITKOSDCCWNPIFD-UHFFFAOYSA-N
MW271.13 g/mol
LogP1.77
Rot. Bonds2

About 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazol-2-yl]pyridine

4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazol-2-yl]pyridine (PubChem CID 172644617) has the molecular formula C14H18BN3O2 and a molecular weight of 271.13 g/mol. Its IUPAC name is 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazol-2-yl]pyridine.

Molecular Properties

Compound Name4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazol-2-yl]pyridine
PubChem CID172644617
Molecular FormulaC14H18BN3O2
Molecular Weight271.13 g/mol
Exact Mass271.15
IUPAC Name4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazol-2-yl]pyridine
SMILESCC1(C)OB(c2cnc(-c3ccncc3)[nH]2)OC1(C)C
InChIInChI=1S/C14H18BN3O2/c1-13(2)14(3,4)20-15(19-13)11-9-17-12(18-11)10-5-7-16-8-6-10/h5-9H,1-4H3,(H,17,18)
InChIKeyITKOSDCCWNPIFD-UHFFFAOYSA-N
XLogP1.77
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.13
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazol-2-yl]pyridine?
The IUPAC name of 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazol-2-yl]pyridine (CID 172644617) is 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazol-2-yl]pyridine.
What is the SMILES notation for 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazol-2-yl]pyridine?
The canonical SMILES for 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazol-2-yl]pyridine is CC1(C)OB(c2cnc(-c3ccncc3)[nH]2)OC1(C)C.
What is the InChIKey of 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazol-2-yl]pyridine?
The InChIKey is ITKOSDCCWNPIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BN3O2/c1-13(2)14(3,4)20-15(19-13)11-9-17-12(18-11)10-5-7-16-8-6-10/h5-9H,1-4H3,(H,17,18).
What are the key properties of 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazol-2-yl]pyridine?
4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazol-2-yl]pyridine has a molecular weight of 271.13 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazol-2-yl]pyridine is sourced from PubChem (CID 172644617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).