[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

C16H15ClN2O5 — CID 2427659

IUPAC[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C16H15ClN2O5/c1-10-7-13(14(23-2)8-12(10)17)18-15(20)9-24-16(21)11-3-5-19(22)6-4-11/h3-8H,9H2,1-2H3,(H,18,20)
InChIKeyPAPVBWMLCBGBMD-UHFFFAOYSA-N
MW350.76 g/mol
LogP2.09
Rot. Bonds5

About [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 2427659) has the molecular formula C16H15ClN2O5 and a molecular weight of 350.76 g/mol. Its IUPAC name is [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID2427659
Molecular FormulaC16H15ClN2O5
Molecular Weight350.76 g/mol
Exact Mass350.07
IUPAC Name[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C16H15ClN2O5/c1-10-7-13(14(23-2)8-12(10)17)18-15(20)9-24-16(21)11-3-5-19(22)6-4-11/h3-8H,9H2,1-2H3,(H,18,20)
InChIKeyPAPVBWMLCBGBMD-UHFFFAOYSA-N
XLogP2.09
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.76
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 2427659) is [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is COc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1cc[n+]([O-])cc1.
What is the InChIKey of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is PAPVBWMLCBGBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O5/c1-10-7-13(14(23-2)8-12(10)17)18-15(20)9-24-16(21)11-3-5-19(22)6-4-11/h3-8H,9H2,1-2H3,(H,18,20).
What are the key properties of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 350.76 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 2427659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).