[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate

C16H15N3O5 — CID 25163627

IUPAC[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCC(OC(=O)c1cc[n+]([O-])cc1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C16H15N3O5/c1-10(24-16(22)12-6-8-19(23)9-7-12)15(21)18-13-4-2-11(3-5-13)14(17)20/h2-10H,1H3,(H2,17,20)(H,18,21)
InChIKeyGFPUHRQCNWVQGL-UHFFFAOYSA-N
MW329.31 g/mol
LogP0.60
Rot. Bonds5

About [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate

[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 25163627) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID25163627
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Name[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCC(OC(=O)c1cc[n+]([O-])cc1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C16H15N3O5/c1-10(24-16(22)12-6-8-19(23)9-7-12)15(21)18-13-4-2-11(3-5-13)14(17)20/h2-10H,1H3,(H2,17,20)(H,18,21)
InChIKeyGFPUHRQCNWVQGL-UHFFFAOYSA-N
XLogP0.60
TPSA125.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 50.60
H-Bond Donors ≤ 52
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 [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate (CID 25163627) is [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate is CC(OC(=O)c1cc[n+]([O-])cc1)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is GFPUHRQCNWVQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-10(24-16(22)12-6-8-19(23)9-7-12)15(21)18-13-4-2-11(3-5-13)14(17)20/h2-10H,1H3,(H2,17,20)(H,18,21).
What are the key properties of [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate?
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 329.31 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 25163627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).