2,5-difluoro-2H-pyridin-1-ium 1-oxide

C5H4F2NO+ — CID 158867463

IUPAC2,5-difluoro-2H-pyridin-1-ium 1-oxide
SMILESO=[N+]1C=C(F)C=CC1F
InChIInChI=1S/C5H4F2NO/c6-4-1-2-5(7)8(9)3-4/h1-3,5H/q+1
InChIKeyXEHVUFHFTDXIFU-UHFFFAOYSA-N
MW132.09 g/mol
LogP1.44
Rot. Bonds

About 2,5-difluoro-2H-pyridin-1-ium 1-oxide

2,5-difluoro-2H-pyridin-1-ium 1-oxide (PubChem CID 158867463) has the molecular formula C5H4F2NO+ and a molecular weight of 132.09 g/mol. Its IUPAC name is 2,5-difluoro-2H-pyridin-1-ium 1-oxide.

Molecular Properties

Compound Name2,5-difluoro-2H-pyridin-1-ium 1-oxide
PubChem CID158867463
Molecular FormulaC5H4F2NO+
Molecular Weight132.09 g/mol
Exact Mass132.03
IUPAC Name2,5-difluoro-2H-pyridin-1-ium 1-oxide
SMILESO=[N+]1C=C(F)C=CC1F
InChIInChI=1S/C5H4F2NO/c6-4-1-2-5(7)8(9)3-4/h1-3,5H/q+1
InChIKeyXEHVUFHFTDXIFU-UHFFFAOYSA-N
XLogP1.44
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.09
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-2H-pyridin-1-ium 1-oxide?
The IUPAC name of 2,5-difluoro-2H-pyridin-1-ium 1-oxide (CID 158867463) is 2,5-difluoro-2H-pyridin-1-ium 1-oxide.
What is the SMILES notation for 2,5-difluoro-2H-pyridin-1-ium 1-oxide?
The canonical SMILES for 2,5-difluoro-2H-pyridin-1-ium 1-oxide is O=[N+]1C=C(F)C=CC1F.
What is the InChIKey of 2,5-difluoro-2H-pyridin-1-ium 1-oxide?
The InChIKey is XEHVUFHFTDXIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F2NO/c6-4-1-2-5(7)8(9)3-4/h1-3,5H/q+1.
What are the key properties of 2,5-difluoro-2H-pyridin-1-ium 1-oxide?
2,5-difluoro-2H-pyridin-1-ium 1-oxide has a molecular weight of 132.09 g/mol, XLogP of 1.44, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-2H-pyridin-1-ium 1-oxide is sourced from PubChem (CID 158867463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).