3-fluoro-2-(6-methyl-2-pyridinyl)-1-oxidopyridin-1-ium

C11H9FN2O — CID 135066560

IUPAC3-fluoro-2-(6-methyl-2-pyridinyl)-1-oxidopyridin-1-ium
SMILESCc1cccc(-c2c(F)ccc[n+]2[O-])n1
InChIInChI=1S/C11H9FN2O/c1-8-4-2-6-10(13-8)11-9(12)5-3-7-14(11)15/h2-7H,1H3
InChIKeyHOYZQAZKXVRJEF-UHFFFAOYSA-N
MW204.20 g/mol
LogP1.83
Rot. Bonds1

About 3-fluoro-2-(6-methyl-2-pyridinyl)-1-oxidopyridin-1-ium

3-fluoro-2-(6-methyl-2-pyridinyl)-1-oxidopyridin-1-ium (PubChem CID 135066560) has the molecular formula C11H9FN2O and a molecular weight of 204.20 g/mol. Its IUPAC name is 3-fluoro-2-(6-methyl-2-pyridinyl)-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name3-fluoro-2-(6-methyl-2-pyridinyl)-1-oxidopyridin-1-ium
PubChem CID135066560
Molecular FormulaC11H9FN2O
Molecular Weight204.20 g/mol
Exact Mass204.07
IUPAC Name3-fluoro-2-(6-methyl-2-pyridinyl)-1-oxidopyridin-1-ium
SMILESCc1cccc(-c2c(F)ccc[n+]2[O-])n1
InChIInChI=1S/C11H9FN2O/c1-8-4-2-6-10(13-8)11-9(12)5-3-7-14(11)15/h2-7H,1H3
InChIKeyHOYZQAZKXVRJEF-UHFFFAOYSA-N
XLogP1.83
TPSA39.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.20
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-fluoro-2-(6-methyl-2-pyridinyl)-1-oxidopyridin-1-ium?
The IUPAC name of 3-fluoro-2-(6-methyl-2-pyridinyl)-1-oxidopyridin-1-ium (CID 135066560) is 3-fluoro-2-(6-methyl-2-pyridinyl)-1-oxidopyridin-1-ium.
What is the SMILES notation for 3-fluoro-2-(6-methyl-2-pyridinyl)-1-oxidopyridin-1-ium?
The canonical SMILES for 3-fluoro-2-(6-methyl-2-pyridinyl)-1-oxidopyridin-1-ium is Cc1cccc(-c2c(F)ccc[n+]2[O-])n1.
What is the InChIKey of 3-fluoro-2-(6-methyl-2-pyridinyl)-1-oxidopyridin-1-ium?
The InChIKey is HOYZQAZKXVRJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O/c1-8-4-2-6-10(13-8)11-9(12)5-3-7-14(11)15/h2-7H,1H3.
What are the key properties of 3-fluoro-2-(6-methyl-2-pyridinyl)-1-oxidopyridin-1-ium?
3-fluoro-2-(6-methyl-2-pyridinyl)-1-oxidopyridin-1-ium has a molecular weight of 204.20 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(6-methyl-2-pyridinyl)-1-oxidopyridin-1-ium is sourced from PubChem (CID 135066560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).