methyl 2-chloro-6-(2-methoxyphenyl)-1-oxidopyridin-1-ium-3-carboxylate

C14H12ClNO4 — CID 71615618

IUPACmethyl 2-chloro-6-(2-methoxyphenyl)-1-oxidopyridin-1-ium-3-carboxylate
SMILESCOC(=O)c1ccc(-c2ccccc2OC)[n+]([O-])c1Cl
InChIInChI=1S/C14H12ClNO4/c1-19-12-6-4-3-5-9(12)11-8-7-10(14(17)20-2)13(15)16(11)18/h3-8H,1-2H3
InChIKeyAZAWUSYHZQGPBE-UHFFFAOYSA-N
MW293.71 g/mol
LogP2.44
Rot. Bonds3

About methyl 2-chloro-6-(2-methoxyphenyl)-1-oxidopyridin-1-ium-3-carboxylate

methyl 2-chloro-6-(2-methoxyphenyl)-1-oxidopyridin-1-ium-3-carboxylate (PubChem CID 71615618) has the molecular formula C14H12ClNO4 and a molecular weight of 293.71 g/mol. Its IUPAC name is methyl 2-chloro-6-(2-methoxyphenyl)-1-oxidopyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-6-(2-methoxyphenyl)-1-oxidopyridin-1-ium-3-carboxylate
PubChem CID71615618
Molecular FormulaC14H12ClNO4
Molecular Weight293.71 g/mol
Exact Mass293.05
IUPAC Namemethyl 2-chloro-6-(2-methoxyphenyl)-1-oxidopyridin-1-ium-3-carboxylate
SMILESCOC(=O)c1ccc(-c2ccccc2OC)[n+]([O-])c1Cl
InChIInChI=1S/C14H12ClNO4/c1-19-12-6-4-3-5-9(12)11-8-7-10(14(17)20-2)13(15)16(11)18/h3-8H,1-2H3
InChIKeyAZAWUSYHZQGPBE-UHFFFAOYSA-N
XLogP2.44
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 53225407

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-6-(2-methoxyphenyl)-1-oxidopyridin-1-ium-3-carboxylate?
The IUPAC name of methyl 2-chloro-6-(2-methoxyphenyl)-1-oxidopyridin-1-ium-3-carboxylate (CID 71615618) is methyl 2-chloro-6-(2-methoxyphenyl)-1-oxidopyridin-1-ium-3-carboxylate.
What is the SMILES notation for methyl 2-chloro-6-(2-methoxyphenyl)-1-oxidopyridin-1-ium-3-carboxylate?
The canonical SMILES for methyl 2-chloro-6-(2-methoxyphenyl)-1-oxidopyridin-1-ium-3-carboxylate is COC(=O)c1ccc(-c2ccccc2OC)[n+]([O-])c1Cl.
What is the InChIKey of methyl 2-chloro-6-(2-methoxyphenyl)-1-oxidopyridin-1-ium-3-carboxylate?
The InChIKey is AZAWUSYHZQGPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO4/c1-19-12-6-4-3-5-9(12)11-8-7-10(14(17)20-2)13(15)16(11)18/h3-8H,1-2H3.
What are the key properties of methyl 2-chloro-6-(2-methoxyphenyl)-1-oxidopyridin-1-ium-3-carboxylate?
methyl 2-chloro-6-(2-methoxyphenyl)-1-oxidopyridin-1-ium-3-carboxylate has a molecular weight of 293.71 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-6-(2-methoxyphenyl)-1-oxidopyridin-1-ium-3-carboxylate is sourced from PubChem (CID 71615618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).