methyl 2-fluoro-4-methoxy-6-(1-methylpyridin-1-ium-2-yl)benzoate iodide

C15H15FINO3 — CID 22335425

IUPACmethyl 2-fluoro-4-methoxy-6-(1-methylpyridin-1-ium-2-yl)benzoate iodide
SMILESCOC(=O)c1c(F)cc(OC)cc1-c1cccc[n+]1C.[I-]
InChIInChI=1S/C15H15FNO3.HI/c1-17-7-5-4-6-13(17)11-8-10(19-2)9-12(16)14(11)15(18)20-3;/h4-9H,1-3H3;1H/q+1;/p-1
InChIKeyLSBSMIVLRYPZRM-UHFFFAOYSA-M
MW403.19 g/mol
LogP-0.88
Rot. Bonds3

About methyl 2-fluoro-4-methoxy-6-(1-methylpyridin-1-ium-2-yl)benzoate iodide

methyl 2-fluoro-4-methoxy-6-(1-methylpyridin-1-ium-2-yl)benzoate iodide (PubChem CID 22335425) has the molecular formula C15H15FINO3 and a molecular weight of 403.19 g/mol. Its IUPAC name is methyl 2-fluoro-4-methoxy-6-(1-methylpyridin-1-ium-2-yl)benzoate iodide.

Molecular Properties

Compound Namemethyl 2-fluoro-4-methoxy-6-(1-methylpyridin-1-ium-2-yl)benzoate iodide
PubChem CID22335425
Molecular FormulaC15H15FINO3
Molecular Weight403.19 g/mol
Exact Mass403.01
IUPAC Namemethyl 2-fluoro-4-methoxy-6-(1-methylpyridin-1-ium-2-yl)benzoate iodide
SMILESCOC(=O)c1c(F)cc(OC)cc1-c1cccc[n+]1C.[I-]
InChIInChI=1S/C15H15FNO3.HI/c1-17-7-5-4-6-13(17)11-8-10(19-2)9-12(16)14(11)15(18)20-3;/h4-9H,1-3H3;1H/q+1;/p-1
InChIKeyLSBSMIVLRYPZRM-UHFFFAOYSA-M
XLogP-0.88
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.19
LogP ≤ 5-0.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,6-difluoro-4-(trideuteriomethoxy)benzoate
CID 150746407
(2,6-difluoro-4-methoxyphenyl)-(4-methylphenyl)methanone
CID 54880508
1-(2-fluoro-4-methoxy-6-methylphenyl)ethanone
CID 171014376
methyl 4-(dimethylamino)-2,6-difluorobenzoate
CID 66909134
(2,6-difluoro-4-methoxyphenyl)-(2-fluoro-4-methoxyphenyl)methanone
CID 102882225
methyl 2-(4,6-dimethoxypyrimidin-2-yl)-6-fluorobenzoate
CID 67854225
methyl 3-fluoro-4-(3-methoxyphenyl)benzoate
CID 75488340
(2,6-difluoro-4-methoxyphenyl)-(3,4,5-trifluorophenyl)methanone
CID 63187510
methyl 4-methoxy-2,6-bis(trifluoromethyl)benzoate
CID 15370697
2-(2,6-difluoro-4-methoxyphenyl)-6-fluorobenzoic acid
CID 114560379
dimethyl 3-(2-fluoro-4,6-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389800
methyl 2-(2,4-dichlorophenyl)-6-fluorobenzoate
CID 119010018

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-methoxy-6-(1-methylpyridin-1-ium-2-yl)benzoate iodide?
The IUPAC name of methyl 2-fluoro-4-methoxy-6-(1-methylpyridin-1-ium-2-yl)benzoate iodide (CID 22335425) is methyl 2-fluoro-4-methoxy-6-(1-methylpyridin-1-ium-2-yl)benzoate iodide.
What is the SMILES notation for methyl 2-fluoro-4-methoxy-6-(1-methylpyridin-1-ium-2-yl)benzoate iodide?
The canonical SMILES for methyl 2-fluoro-4-methoxy-6-(1-methylpyridin-1-ium-2-yl)benzoate iodide is COC(=O)c1c(F)cc(OC)cc1-c1cccc[n+]1C.[I-].
What is the InChIKey of methyl 2-fluoro-4-methoxy-6-(1-methylpyridin-1-ium-2-yl)benzoate iodide?
The InChIKey is LSBSMIVLRYPZRM-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15FNO3.HI/c1-17-7-5-4-6-13(17)11-8-10(19-2)9-12(16)14(11)15(18)20-3;/h4-9H,1-3H3;1H/q+1;/p-1.
What are the key properties of methyl 2-fluoro-4-methoxy-6-(1-methylpyridin-1-ium-2-yl)benzoate iodide?
methyl 2-fluoro-4-methoxy-6-(1-methylpyridin-1-ium-2-yl)benzoate iodide has a molecular weight of 403.19 g/mol, XLogP of -0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-methoxy-6-(1-methylpyridin-1-ium-2-yl)benzoate iodide is sourced from PubChem (CID 22335425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).