methyl 1-oxido-3-phenylmethoxypyridin-1-ium-2-carboxylate

C14H13NO4 — CID 15239991

IUPACmethyl 1-oxido-3-phenylmethoxypyridin-1-ium-2-carboxylate
SMILESCOC(=O)c1c(OCc2ccccc2)ccc[n+]1[O-]
InChIInChI=1S/C14H13NO4/c1-18-14(16)13-12(8-5-9-15(13)17)19-10-11-6-3-2-4-7-11/h2-9H,10H2,1H3
InChIKeyJRARPWCJIPEXMZ-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.69
Rot. Bonds4

About methyl 1-oxido-3-phenylmethoxypyridin-1-ium-2-carboxylate

methyl 1-oxido-3-phenylmethoxypyridin-1-ium-2-carboxylate (PubChem CID 15239991) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is methyl 1-oxido-3-phenylmethoxypyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-oxido-3-phenylmethoxypyridin-1-ium-2-carboxylate
PubChem CID15239991
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Namemethyl 1-oxido-3-phenylmethoxypyridin-1-ium-2-carboxylate
SMILESCOC(=O)c1c(OCc2ccccc2)ccc[n+]1[O-]
InChIInChI=1S/C14H13NO4/c1-18-14(16)13-12(8-5-9-15(13)17)19-10-11-6-3-2-4-7-11/h2-9H,10H2,1H3
InChIKeyJRARPWCJIPEXMZ-UHFFFAOYSA-N
XLogP1.69
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
3-methoxycarbonyl-4-phenylmethoxypyrazole-1-carboxylic acid
CID 91402164
methyl 6-methyl-3-phenylmethoxypyridine-2-carboxylate
CID 145241727
dimethyl (E)-2,3-bis(2-phenylmethoxyphenyl)but-2-enedioate
CID 135020990
methyl 3-methoxy-4-methyl-5-phenylmethoxybenzoate
CID 11414943
methyl 3-(pyridin-4-ylmethoxy)pyridine-2-carboxylate
CID 59152590
methyl 3-hydroxy-2-methyl-4-phenylmethoxybenzoate
CID 141491385
methyl 4-[(2-phenylmethoxyphenyl)carbamoyl]benzoate
CID 17178291
methyl 2-[(4-methoxycarbonylphenyl)methoxy]benzoate
CID 7894205
methyl 2-[[4-[(2-acetylphenoxy)methyl]phenyl]methoxy]benzoate
CID 59575964
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
methyl 5-methoxy-2-(methoxymethoxy)-4-phenylmethoxybenzoate
CID 10936482

Frequently Asked Questions

What is the IUPAC name of methyl 1-oxido-3-phenylmethoxypyridin-1-ium-2-carboxylate?
The IUPAC name of methyl 1-oxido-3-phenylmethoxypyridin-1-ium-2-carboxylate (CID 15239991) is methyl 1-oxido-3-phenylmethoxypyridin-1-ium-2-carboxylate.
What is the SMILES notation for methyl 1-oxido-3-phenylmethoxypyridin-1-ium-2-carboxylate?
The canonical SMILES for methyl 1-oxido-3-phenylmethoxypyridin-1-ium-2-carboxylate is COC(=O)c1c(OCc2ccccc2)ccc[n+]1[O-].
What is the InChIKey of methyl 1-oxido-3-phenylmethoxypyridin-1-ium-2-carboxylate?
The InChIKey is JRARPWCJIPEXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-18-14(16)13-12(8-5-9-15(13)17)19-10-11-6-3-2-4-7-11/h2-9H,10H2,1H3.
What are the key properties of methyl 1-oxido-3-phenylmethoxypyridin-1-ium-2-carboxylate?
methyl 1-oxido-3-phenylmethoxypyridin-1-ium-2-carboxylate has a molecular weight of 259.26 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-oxido-3-phenylmethoxypyridin-1-ium-2-carboxylate is sourced from PubChem (CID 15239991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).