6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-methylpyridine

C13H10FNO3 — CID 18629152

IUPAC6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-methylpyridine
SMILESCc1ccc(Oc2ccc3c(c2)OCO3)nc1F
InChIInChI=1S/C13H10FNO3/c1-8-2-5-12(15-13(8)14)18-9-3-4-10-11(6-9)17-7-16-10/h2-6H,7H2,1H3
InChIKeyCPLXJCWAVWJGRU-UHFFFAOYSA-N
MW247.22 g/mol
LogP3.05
Rot. Bonds2

About 6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-methylpyridine

6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-methylpyridine (PubChem CID 18629152) has the molecular formula C13H10FNO3 and a molecular weight of 247.22 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-methylpyridine.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-methylpyridine
PubChem CID18629152
Molecular FormulaC13H10FNO3
Molecular Weight247.22 g/mol
Exact Mass247.06
IUPAC Name6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-methylpyridine
SMILESCc1ccc(Oc2ccc3c(c2)OCO3)nc1F
InChIInChI=1S/C13H10FNO3/c1-8-2-5-12(15-13(8)14)18-9-3-4-10-11(6-9)17-7-16-10/h2-6H,7H2,1H3
InChIKeyCPLXJCWAVWJGRU-UHFFFAOYSA-N
XLogP3.05
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-methylpyridine?
The IUPAC name of 6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-methylpyridine (CID 18629152) is 6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-methylpyridine.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-methylpyridine?
The canonical SMILES for 6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-methylpyridine is Cc1ccc(Oc2ccc3c(c2)OCO3)nc1F.
What is the InChIKey of 6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-methylpyridine?
The InChIKey is CPLXJCWAVWJGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO3/c1-8-2-5-12(15-13(8)14)18-9-3-4-10-11(6-9)17-7-16-10/h2-6H,7H2,1H3.
What are the key properties of 6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-methylpyridine?
6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-methylpyridine has a molecular weight of 247.22 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-methylpyridine is sourced from PubChem (CID 18629152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).