4-fluoro-2-methyl-1-oxidopyridin-1-ium

C6H6FNO — CID 19898980

IUPAC4-fluoro-2-methyl-1-oxidopyridin-1-ium
SMILESCc1cc(F)cc[n+]1[O-]
InChIInChI=1S/C6H6FNO/c1-5-4-6(7)2-3-8(5)9/h2-4H,1H3
InChIKeyYWJRBTVBRINDOJ-UHFFFAOYSA-N
MW127.12 g/mol
LogP0.77
Rot. Bonds

About 4-fluoro-2-methyl-1-oxidopyridin-1-ium

4-fluoro-2-methyl-1-oxidopyridin-1-ium (PubChem CID 19898980) has the molecular formula C6H6FNO and a molecular weight of 127.12 g/mol. Its IUPAC name is 4-fluoro-2-methyl-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name4-fluoro-2-methyl-1-oxidopyridin-1-ium
PubChem CID19898980
Molecular FormulaC6H6FNO
Molecular Weight127.12 g/mol
Exact Mass127.04
IUPAC Name4-fluoro-2-methyl-1-oxidopyridin-1-ium
SMILESCc1cc(F)cc[n+]1[O-]
InChIInChI=1S/C6H6FNO/c1-5-4-6(7)2-3-8(5)9/h2-4H,1H3
InChIKeyYWJRBTVBRINDOJ-UHFFFAOYSA-N
XLogP0.77
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.12
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methyl-1-oxidopyridin-1-ium?
The IUPAC name of 4-fluoro-2-methyl-1-oxidopyridin-1-ium (CID 19898980) is 4-fluoro-2-methyl-1-oxidopyridin-1-ium.
What is the SMILES notation for 4-fluoro-2-methyl-1-oxidopyridin-1-ium?
The canonical SMILES for 4-fluoro-2-methyl-1-oxidopyridin-1-ium is Cc1cc(F)cc[n+]1[O-].
What is the InChIKey of 4-fluoro-2-methyl-1-oxidopyridin-1-ium?
The InChIKey is YWJRBTVBRINDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6FNO/c1-5-4-6(7)2-3-8(5)9/h2-4H,1H3.
What are the key properties of 4-fluoro-2-methyl-1-oxidopyridin-1-ium?
4-fluoro-2-methyl-1-oxidopyridin-1-ium has a molecular weight of 127.12 g/mol, XLogP of 0.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methyl-1-oxidopyridin-1-ium is sourced from PubChem (CID 19898980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).