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

C10H11ClFNO3 — CID 166759691

IUPAC(4-chloro-5-fluoro-2-methyl-1-oxidopyridin-1-ium-3-yl) 2-methylpropanoate
SMILESCc1c(OC(=O)C(C)C)c(Cl)c(F)c[n+]1[O-]
InChIInChI=1S/C10H11ClFNO3/c1-5(2)10(14)16-9-6(3)13(15)4-7(12)8(9)11/h4-5H,1-3H3
InChIKeySNUXUPSUTNZNPL-UHFFFAOYSA-N
MW247.65 g/mol
LogP1.98
Rot. Bonds2

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

(4-chloro-5-fluoro-2-methyl-1-oxidopyridin-1-ium-3-yl) 2-methylpropanoate (PubChem CID 166759691) 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) 2-methylpropanoate.

Molecular Properties

Compound Name(4-chloro-5-fluoro-2-methyl-1-oxidopyridin-1-ium-3-yl) 2-methylpropanoate
PubChem CID166759691
Molecular FormulaC10H11ClFNO3
Molecular Weight247.65 g/mol
Exact Mass247.04
IUPAC Name(4-chloro-5-fluoro-2-methyl-1-oxidopyridin-1-ium-3-yl) 2-methylpropanoate
SMILESCc1c(OC(=O)C(C)C)c(Cl)c(F)c[n+]1[O-]
InChIInChI=1S/C10H11ClFNO3/c1-5(2)10(14)16-9-6(3)13(15)4-7(12)8(9)11/h4-5H,1-3H3
InChIKeySNUXUPSUTNZNPL-UHFFFAOYSA-N
XLogP1.98
TPSA53.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.65
LogP ≤ 51.98
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) 2-methylpropanoate?
The IUPAC name of (4-chloro-5-fluoro-2-methyl-1-oxidopyridin-1-ium-3-yl) 2-methylpropanoate (CID 166759691) is (4-chloro-5-fluoro-2-methyl-1-oxidopyridin-1-ium-3-yl) 2-methylpropanoate.
What is the SMILES notation for (4-chloro-5-fluoro-2-methyl-1-oxidopyridin-1-ium-3-yl) 2-methylpropanoate?
The canonical SMILES for (4-chloro-5-fluoro-2-methyl-1-oxidopyridin-1-ium-3-yl) 2-methylpropanoate is Cc1c(OC(=O)C(C)C)c(Cl)c(F)c[n+]1[O-].
What is the InChIKey of (4-chloro-5-fluoro-2-methyl-1-oxidopyridin-1-ium-3-yl) 2-methylpropanoate?
The InChIKey is SNUXUPSUTNZNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO3/c1-5(2)10(14)16-9-6(3)13(15)4-7(12)8(9)11/h4-5H,1-3H3.
What are the key properties of (4-chloro-5-fluoro-2-methyl-1-oxidopyridin-1-ium-3-yl) 2-methylpropanoate?
(4-chloro-5-fluoro-2-methyl-1-oxidopyridin-1-ium-3-yl) 2-methylpropanoate has a molecular weight of 247.65 g/mol, XLogP of 1.98, 2 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) 2-methylpropanoate is sourced from PubChem (CID 166759691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).