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

C13H16BrNO3 — CID 122621790

IUPAC4-bromo-2-(1,4-dioxaspiro[4.5]decan-8-yloxy)pyridine
SMILESBrc1ccnc(OC2CCC3(CC2)OCCO3)c1
InChIInChI=1S/C13H16BrNO3/c14-10-3-6-15-12(9-10)18-11-1-4-13(5-2-11)16-7-8-17-13/h3,6,9,11H,1-2,4-5,7-8H2
InChIKeyYIMVYCHEWZIKLM-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.91
Rot. Bonds2

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

4-bromo-2-(1,4-dioxaspiro[4.5]decan-8-yloxy)pyridine (PubChem CID 122621790) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 4-bromo-2-(1,4-dioxaspiro[4.5]decan-8-yloxy)pyridine.

Molecular Properties

Compound Name4-bromo-2-(1,4-dioxaspiro[4.5]decan-8-yloxy)pyridine
PubChem CID122621790
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name4-bromo-2-(1,4-dioxaspiro[4.5]decan-8-yloxy)pyridine
SMILESBrc1ccnc(OC2CCC3(CC2)OCCO3)c1
InChIInChI=1S/C13H16BrNO3/c14-10-3-6-15-12(9-10)18-11-1-4-13(5-2-11)16-7-8-17-13/h3,6,9,11H,1-2,4-5,7-8H2
InChIKeyYIMVYCHEWZIKLM-UHFFFAOYSA-N
XLogP2.91
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1,4-dioxaspiro[4.5]decan-8-yloxy)pyridine?
The IUPAC name of 4-bromo-2-(1,4-dioxaspiro[4.5]decan-8-yloxy)pyridine (CID 122621790) is 4-bromo-2-(1,4-dioxaspiro[4.5]decan-8-yloxy)pyridine.
What is the SMILES notation for 4-bromo-2-(1,4-dioxaspiro[4.5]decan-8-yloxy)pyridine?
The canonical SMILES for 4-bromo-2-(1,4-dioxaspiro[4.5]decan-8-yloxy)pyridine is Brc1ccnc(OC2CCC3(CC2)OCCO3)c1.
What is the InChIKey of 4-bromo-2-(1,4-dioxaspiro[4.5]decan-8-yloxy)pyridine?
The InChIKey is YIMVYCHEWZIKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c14-10-3-6-15-12(9-10)18-11-1-4-13(5-2-11)16-7-8-17-13/h3,6,9,11H,1-2,4-5,7-8H2.
What are the key properties of 4-bromo-2-(1,4-dioxaspiro[4.5]decan-8-yloxy)pyridine?
4-bromo-2-(1,4-dioxaspiro[4.5]decan-8-yloxy)pyridine has a molecular weight of 314.18 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(1,4-dioxaspiro[4.5]decan-8-yloxy)pyridine is sourced from PubChem (CID 122621790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).