2-(1,3-benzodioxol-5-yloxy)-5-butan-2-ylpyridine

C16H17NO3 — CID 70948992

IUPAC2-(1,3-benzodioxol-5-yloxy)-5-butan-2-ylpyridine
SMILESCCC(C)c1ccc(Oc2ccc3c(c2)OCO3)nc1
InChIInChI=1S/C16H17NO3/c1-3-11(2)12-4-7-16(17-9-12)20-13-5-6-14-15(8-13)19-10-18-14/h4-9,11H,3,10H2,1-2H3
InChIKeyCYZTXNPDCMNURP-UHFFFAOYSA-N
MW271.32 g/mol
LogP4.12
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yloxy)-5-butan-2-ylpyridine

2-(1,3-benzodioxol-5-yloxy)-5-butan-2-ylpyridine (PubChem CID 70948992) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-5-butan-2-ylpyridine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-5-butan-2-ylpyridine
PubChem CID70948992
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-5-butan-2-ylpyridine
SMILESCCC(C)c1ccc(Oc2ccc3c(c2)OCO3)nc1
InChIInChI=1S/C16H17NO3/c1-3-11(2)12-4-7-16(17-9-12)20-13-5-6-14-15(8-13)19-10-18-14/h4-9,11H,3,10H2,1-2H3
InChIKeyCYZTXNPDCMNURP-UHFFFAOYSA-N
XLogP4.12
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-5-butan-2-ylpyridine?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-5-butan-2-ylpyridine (CID 70948992) is 2-(1,3-benzodioxol-5-yloxy)-5-butan-2-ylpyridine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-5-butan-2-ylpyridine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-5-butan-2-ylpyridine is CCC(C)c1ccc(Oc2ccc3c(c2)OCO3)nc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-5-butan-2-ylpyridine?
The InChIKey is CYZTXNPDCMNURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-3-11(2)12-4-7-16(17-9-12)20-13-5-6-14-15(8-13)19-10-18-14/h4-9,11H,3,10H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-5-butan-2-ylpyridine?
2-(1,3-benzodioxol-5-yloxy)-5-butan-2-ylpyridine has a molecular weight of 271.32 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-5-butan-2-ylpyridine is sourced from PubChem (CID 70948992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).