5-bromo-2-(1,4-dioxaspiro[4.5]decan-8-yloxymethyl)pyridine

C14H18BrNO3 — CID 104797402

IUPAC5-bromo-2-(1,4-dioxaspiro[4.5]decan-8-yloxymethyl)pyridine
SMILESBrc1ccc(COC2CCC3(CC2)OCCO3)nc1
InChIInChI=1S/C14H18BrNO3/c15-11-1-2-12(16-9-11)10-17-13-3-5-14(6-4-13)18-7-8-19-14/h1-2,9,13H,3-8,10H2
InChIKeyIZQLDIHCKSVVCW-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.05
Rot. Bonds3

About 5-bromo-2-(1,4-dioxaspiro[4.5]decan-8-yloxymethyl)pyridine

5-bromo-2-(1,4-dioxaspiro[4.5]decan-8-yloxymethyl)pyridine (PubChem CID 104797402) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 5-bromo-2-(1,4-dioxaspiro[4.5]decan-8-yloxymethyl)pyridine.

Molecular Properties

Compound Name5-bromo-2-(1,4-dioxaspiro[4.5]decan-8-yloxymethyl)pyridine
PubChem CID104797402
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name5-bromo-2-(1,4-dioxaspiro[4.5]decan-8-yloxymethyl)pyridine
SMILESBrc1ccc(COC2CCC3(CC2)OCCO3)nc1
InChIInChI=1S/C14H18BrNO3/c15-11-1-2-12(16-9-11)10-17-13-3-5-14(6-4-13)18-7-8-19-14/h1-2,9,13H,3-8,10H2
InChIKeyIZQLDIHCKSVVCW-UHFFFAOYSA-N
XLogP3.05
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1,4-dioxaspiro[4.5]decan-8-yloxymethyl)pyridine?
The IUPAC name of 5-bromo-2-(1,4-dioxaspiro[4.5]decan-8-yloxymethyl)pyridine (CID 104797402) is 5-bromo-2-(1,4-dioxaspiro[4.5]decan-8-yloxymethyl)pyridine.
What is the SMILES notation for 5-bromo-2-(1,4-dioxaspiro[4.5]decan-8-yloxymethyl)pyridine?
The canonical SMILES for 5-bromo-2-(1,4-dioxaspiro[4.5]decan-8-yloxymethyl)pyridine is Brc1ccc(COC2CCC3(CC2)OCCO3)nc1.
What is the InChIKey of 5-bromo-2-(1,4-dioxaspiro[4.5]decan-8-yloxymethyl)pyridine?
The InChIKey is IZQLDIHCKSVVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c15-11-1-2-12(16-9-11)10-17-13-3-5-14(6-4-13)18-7-8-19-14/h1-2,9,13H,3-8,10H2.
What are the key properties of 5-bromo-2-(1,4-dioxaspiro[4.5]decan-8-yloxymethyl)pyridine?
5-bromo-2-(1,4-dioxaspiro[4.5]decan-8-yloxymethyl)pyridine has a molecular weight of 328.21 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1,4-dioxaspiro[4.5]decan-8-yloxymethyl)pyridine is sourced from PubChem (CID 104797402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).