2-fluoro-1-oxido-2H-pyrrol-1-ium

C4H4FNO — CID 174840351

IUPAC2-fluoro-1-oxido-2H-pyrrol-1-ium
SMILES[O-][N+]1=CC=CC1F
InChIInChI=1S/C4H4FNO/c5-4-2-1-3-6(4)7/h1-4H
InChIKeyNCMGMHXHASDEEY-UHFFFAOYSA-N
MW101.08 g/mol
LogP0.43
Rot. Bonds

About 2-fluoro-1-oxido-2H-pyrrol-1-ium

2-fluoro-1-oxido-2H-pyrrol-1-ium (PubChem CID 174840351) has the molecular formula C4H4FNO and a molecular weight of 101.08 g/mol. Its IUPAC name is 2-fluoro-1-oxido-2H-pyrrol-1-ium.

Molecular Properties

Compound Name2-fluoro-1-oxido-2H-pyrrol-1-ium
PubChem CID174840351
Molecular FormulaC4H4FNO
Molecular Weight101.08 g/mol
Exact Mass101.03
IUPAC Name2-fluoro-1-oxido-2H-pyrrol-1-ium
SMILES[O-][N+]1=CC=CC1F
InChIInChI=1S/C4H4FNO/c5-4-2-1-3-6(4)7/h1-4H
InChIKeyNCMGMHXHASDEEY-UHFFFAOYSA-N
XLogP0.43
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.08
LogP ≤ 50.43
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-fluoro-1-oxido-2H-pyrrol-1-ium?
The IUPAC name of 2-fluoro-1-oxido-2H-pyrrol-1-ium (CID 174840351) is 2-fluoro-1-oxido-2H-pyrrol-1-ium.
What is the SMILES notation for 2-fluoro-1-oxido-2H-pyrrol-1-ium?
The canonical SMILES for 2-fluoro-1-oxido-2H-pyrrol-1-ium is [O-][N+]1=CC=CC1F.
What is the InChIKey of 2-fluoro-1-oxido-2H-pyrrol-1-ium?
The InChIKey is NCMGMHXHASDEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4FNO/c5-4-2-1-3-6(4)7/h1-4H.
What are the key properties of 2-fluoro-1-oxido-2H-pyrrol-1-ium?
2-fluoro-1-oxido-2H-pyrrol-1-ium has a molecular weight of 101.08 g/mol, XLogP of 0.43, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-oxido-2H-pyrrol-1-ium is sourced from PubChem (CID 174840351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).