3-bromo-2-propoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C14H21BBrNO3 — CID 130114420

IUPAC3-bromo-2-propoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCCCOc1ncc(B2OC(C)(C)C(C)(C)O2)cc1Br
InChIInChI=1S/C14H21BBrNO3/c1-6-7-18-12-11(16)8-10(9-17-12)15-19-13(2,3)14(4,5)20-15/h8-9H,6-7H2,1-5H3
InChIKeyQMPLCSLALOVANX-UHFFFAOYSA-N
MW342.04 g/mol
LogP2.93
Rot. Bonds4

About 3-bromo-2-propoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

3-bromo-2-propoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 130114420) has the molecular formula C14H21BBrNO3 and a molecular weight of 342.04 g/mol. Its IUPAC name is 3-bromo-2-propoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name3-bromo-2-propoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID130114420
Molecular FormulaC14H21BBrNO3
Molecular Weight342.04 g/mol
Exact Mass341.08
IUPAC Name3-bromo-2-propoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCCCOc1ncc(B2OC(C)(C)C(C)(C)O2)cc1Br
InChIInChI=1S/C14H21BBrNO3/c1-6-7-18-12-11(16)8-10(9-17-12)15-19-13(2,3)14(4,5)20-15/h8-9H,6-7H2,1-5H3
InChIKeyQMPLCSLALOVANX-UHFFFAOYSA-N
XLogP2.93
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.04
LogP ≤ 52.93
H-Bond Donors ≤ 50
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 3-bromo-2-propoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 3-bromo-2-propoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 130114420) is 3-bromo-2-propoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 3-bromo-2-propoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 3-bromo-2-propoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CCCOc1ncc(B2OC(C)(C)C(C)(C)O2)cc1Br.
What is the InChIKey of 3-bromo-2-propoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is QMPLCSLALOVANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BBrNO3/c1-6-7-18-12-11(16)8-10(9-17-12)15-19-13(2,3)14(4,5)20-15/h8-9H,6-7H2,1-5H3.
What are the key properties of 3-bromo-2-propoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
3-bromo-2-propoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 342.04 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-propoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 130114420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).