(4-chloro-5-fluoro-2-methyl-1-oxidopyridin-1-ium-3-yl) butanoate

C10H11ClFNO3 — CID 175351404

IUPAC(4-chloro-5-fluoro-2-methyl-1-oxidopyridin-1-ium-3-yl) butanoate
SMILESCCCC(=O)Oc1c(Cl)c(F)c[n+]([O-])c1C
InChIInChI=1S/C10H11ClFNO3/c1-3-4-8(14)16-10-6(2)13(15)5-7(12)9(10)11/h5H,3-4H2,1-2H3
InChIKeyQCLBUPPBNLXGKR-UHFFFAOYSA-N
MW247.65 g/mol
LogP2.13
Rot. Bonds3

About (4-chloro-5-fluoro-2-methyl-1-oxidopyridin-1-ium-3-yl) butanoate

(4-chloro-5-fluoro-2-methyl-1-oxidopyridin-1-ium-3-yl) butanoate (PubChem CID 175351404) has the molecular formula C10H11ClFNO3 and a molecular weight of 247.65 g/mol. Its IUPAC name is (4-chloro-5-fluoro-2-methyl-1-oxidopyridin-1-ium-3-yl) butanoate.

Molecular Properties

Compound Name(4-chloro-5-fluoro-2-methyl-1-oxidopyridin-1-ium-3-yl) butanoate
PubChem CID175351404
Molecular FormulaC10H11ClFNO3
Molecular Weight247.65 g/mol
Exact Mass247.04
IUPAC Name(4-chloro-5-fluoro-2-methyl-1-oxidopyridin-1-ium-3-yl) butanoate
SMILESCCCC(=O)Oc1c(Cl)c(F)c[n+]([O-])c1C
InChIInChI=1S/C10H11ClFNO3/c1-3-4-8(14)16-10-6(2)13(15)5-7(12)9(10)11/h5H,3-4H2,1-2H3
InChIKeyQCLBUPPBNLXGKR-UHFFFAOYSA-N
XLogP2.13
TPSA53.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.65
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-chloro-5-fluoro-2-methyl-1-oxidopyridin-1-ium-3-yl) butanoate?
The IUPAC name of (4-chloro-5-fluoro-2-methyl-1-oxidopyridin-1-ium-3-yl) butanoate (CID 175351404) is (4-chloro-5-fluoro-2-methyl-1-oxidopyridin-1-ium-3-yl) butanoate.
What is the SMILES notation for (4-chloro-5-fluoro-2-methyl-1-oxidopyridin-1-ium-3-yl) butanoate?
The canonical SMILES for (4-chloro-5-fluoro-2-methyl-1-oxidopyridin-1-ium-3-yl) butanoate is CCCC(=O)Oc1c(Cl)c(F)c[n+]([O-])c1C.
What is the InChIKey of (4-chloro-5-fluoro-2-methyl-1-oxidopyridin-1-ium-3-yl) butanoate?
The InChIKey is QCLBUPPBNLXGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO3/c1-3-4-8(14)16-10-6(2)13(15)5-7(12)9(10)11/h5H,3-4H2,1-2H3.
What are the key properties of (4-chloro-5-fluoro-2-methyl-1-oxidopyridin-1-ium-3-yl) butanoate?
(4-chloro-5-fluoro-2-methyl-1-oxidopyridin-1-ium-3-yl) butanoate has a molecular weight of 247.65 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-5-fluoro-2-methyl-1-oxidopyridin-1-ium-3-yl) butanoate is sourced from PubChem (CID 175351404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).