methyl 3-(4-fluoro-2-methylphenyl)-4-methylpyrazin-4-ium-2-carboxylate

C14H14FN2O2+ — CID 58894514

IUPACmethyl 3-(4-fluoro-2-methylphenyl)-4-methylpyrazin-4-ium-2-carboxylate
SMILESCOC(=O)c1ncc[n+](C)c1-c1ccc(F)cc1C
InChIInChI=1S/C14H14FN2O2/c1-9-8-10(15)4-5-11(9)13-12(14(18)19-3)16-6-7-17(13)2/h4-8H,1-3H3/q+1
InChIKeyGCFAOWNOKGJJKR-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.81
Rot. Bonds2

About methyl 3-(4-fluoro-2-methylphenyl)-4-methylpyrazin-4-ium-2-carboxylate

methyl 3-(4-fluoro-2-methylphenyl)-4-methylpyrazin-4-ium-2-carboxylate (PubChem CID 58894514) has the molecular formula C14H14FN2O2+ and a molecular weight of 261.28 g/mol. Its IUPAC name is methyl 3-(4-fluoro-2-methylphenyl)-4-methylpyrazin-4-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-fluoro-2-methylphenyl)-4-methylpyrazin-4-ium-2-carboxylate
PubChem CID58894514
Molecular FormulaC14H14FN2O2+
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Namemethyl 3-(4-fluoro-2-methylphenyl)-4-methylpyrazin-4-ium-2-carboxylate
SMILESCOC(=O)c1ncc[n+](C)c1-c1ccc(F)cc1C
InChIInChI=1S/C14H14FN2O2/c1-9-8-10(15)4-5-11(9)13-12(14(18)19-3)16-6-7-17(13)2/h4-8H,1-3H3/q+1
InChIKeyGCFAOWNOKGJJKR-UHFFFAOYSA-N
XLogP1.81
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-methoxy-2-methylphenyl)-4-methylpyrazin-4-ium-2-carboxylate
CID 58894578
methyl 4-methyl-3-(3-methylnaphthalen-2-yl)pyrazin-4-ium-2-carboxylate
CID 58894419
methyl 3-fluoro-4-methylpyridine-2-carboxylate
CID 130618402
methyl 7-fluoroisoquinoline-1-carboxylate
CID 82572059
methyl 3-(4-fluoro-2-methylphenyl)-5-nitrobenzoate
CID 115512405
methyl 8-(4-fluoro-2-methylphenyl)-7-methyl-5,6-dihydronaphthalene-2-carboxylate
CID 58406959
disodium;methyl 4-fluoropyridine-2-carboxylate;dichloride
CID 172849137
ethane;methyl 3-methylpyridine-2-carboxylate
CID 166536861
methyl 5-amino-1-(4-fluoro-2-methylphenyl)-2-methylimidazole-4-carboxylate
CID 103544266
methyl 1-(4-fluoro-2-methylphenyl)-4-oxopyridazine-3-carboxylate
CID 63953235
methyl 2-amino-5-(5-fluoro-2-methylphenyl)-1,3-thiazole-4-carboxylate
CID 114076131
4-(4-fluoro-2-methylphenyl)-3-methyl-6-propan-2-ylquinazolin-3-ium
CID 123301612

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluoro-2-methylphenyl)-4-methylpyrazin-4-ium-2-carboxylate?
The IUPAC name of methyl 3-(4-fluoro-2-methylphenyl)-4-methylpyrazin-4-ium-2-carboxylate (CID 58894514) is methyl 3-(4-fluoro-2-methylphenyl)-4-methylpyrazin-4-ium-2-carboxylate.
What is the SMILES notation for methyl 3-(4-fluoro-2-methylphenyl)-4-methylpyrazin-4-ium-2-carboxylate?
The canonical SMILES for methyl 3-(4-fluoro-2-methylphenyl)-4-methylpyrazin-4-ium-2-carboxylate is COC(=O)c1ncc[n+](C)c1-c1ccc(F)cc1C.
What is the InChIKey of methyl 3-(4-fluoro-2-methylphenyl)-4-methylpyrazin-4-ium-2-carboxylate?
The InChIKey is GCFAOWNOKGJJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN2O2/c1-9-8-10(15)4-5-11(9)13-12(14(18)19-3)16-6-7-17(13)2/h4-8H,1-3H3/q+1.
What are the key properties of methyl 3-(4-fluoro-2-methylphenyl)-4-methylpyrazin-4-ium-2-carboxylate?
methyl 3-(4-fluoro-2-methylphenyl)-4-methylpyrazin-4-ium-2-carboxylate has a molecular weight of 261.28 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluoro-2-methylphenyl)-4-methylpyrazin-4-ium-2-carboxylate is sourced from PubChem (CID 58894514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).