2-[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine

C17H19BBrNO2 — CID 167529988

IUPAC2-[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
SMILESCC1(C)OB(c2cc(Br)ccc2-c2ccccn2)OC1(C)C
InChIInChI=1S/C17H19BBrNO2/c1-16(2)17(3,4)22-18(21-16)14-11-12(19)8-9-13(14)15-7-5-6-10-20-15/h5-11H,1-4H3
InChIKeyNNUTUVDCQCLTFB-UHFFFAOYSA-N
MW360.06 g/mol
LogP3.81
Rot. Bonds2

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

2-[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine (PubChem CID 167529988) has the molecular formula C17H19BBrNO2 and a molecular weight of 360.06 g/mol. Its IUPAC name is 2-[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine.

Molecular Properties

Compound Name2-[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
PubChem CID167529988
Molecular FormulaC17H19BBrNO2
Molecular Weight360.06 g/mol
Exact Mass359.07
IUPAC Name2-[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
SMILESCC1(C)OB(c2cc(Br)ccc2-c2ccccn2)OC1(C)C
InChIInChI=1S/C17H19BBrNO2/c1-16(2)17(3,4)22-18(21-16)14-11-12(19)8-9-13(14)15-7-5-6-10-20-15/h5-11H,1-4H3
InChIKeyNNUTUVDCQCLTFB-UHFFFAOYSA-N
XLogP3.81
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.06
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-(4-Bromophenyl)-5-pentylpyridine
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(-)-Brompheniramine
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1-Methyl-4-[9-bromo-11H-pyrrolo[2,1-b] [3]benzazepin-11-ylidene]piperidine
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Zimelidine hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?
The IUPAC name of 2-[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine (CID 167529988) is 2-[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine.
What is the SMILES notation for 2-[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?
The canonical SMILES for 2-[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine is CC1(C)OB(c2cc(Br)ccc2-c2ccccn2)OC1(C)C.
What is the InChIKey of 2-[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?
The InChIKey is NNUTUVDCQCLTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BBrNO2/c1-16(2)17(3,4)22-18(21-16)14-11-12(19)8-9-13(14)15-7-5-6-10-20-15/h5-11H,1-4H3.
What are the key properties of 2-[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?
2-[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine has a molecular weight of 360.06 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine is sourced from PubChem (CID 167529988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).