[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate

C16H12N4O5 — CID 7833922

IUPAC[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESO=C(COC(=O)c1cc[n+]([O-])cc1)Nc1nnc(-c2ccccc2)o1
InChIInChI=1S/C16H12N4O5/c21-13(10-24-15(22)12-6-8-20(23)9-7-12)17-16-19-18-14(25-16)11-4-2-1-3-5-11/h1-9H,10H2,(H,17,19,21)
InChIKeyUNXQZHPHXLEMPV-UHFFFAOYSA-N
MW340.30 g/mol
LogP1.17
Rot. Bonds5

About [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate

[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 7833922) has the molecular formula C16H12N4O5 and a molecular weight of 340.30 g/mol. Its IUPAC name is [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID7833922
Molecular FormulaC16H12N4O5
Molecular Weight340.30 g/mol
Exact Mass340.08
IUPAC Name[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESO=C(COC(=O)c1cc[n+]([O-])cc1)Nc1nnc(-c2ccccc2)o1
InChIInChI=1S/C16H12N4O5/c21-13(10-24-15(22)12-6-8-20(23)9-7-12)17-16-19-18-14(25-16)11-4-2-1-3-5-11/h1-9H,10H2,(H,17,19,21)
InChIKeyUNXQZHPHXLEMPV-UHFFFAOYSA-N
XLogP1.17
TPSA121.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 4-chlorobenzoate
CID 7797205
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 3-nitrobenzoate
CID 7866102
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 2-methylpropanoate
CID 7782402
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7726729
[2-oxo-2-(2-phenylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791870
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (2S)-2-benzamidopropanoate
CID 7571891
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 3,3-dimethylbutanoate
CID 7950761
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 3-phenylprop-2-enoate
CID 71953493
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (3S)-3-phenylbutanoate
CID 7227751
2-(2-cyanophenoxy)-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide
CID 7433407
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 2-(4-methoxyphenoxy)acetate
CID 7846670
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 2-(2-fluorophenoxy)acetate
CID 9140177

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 7833922) is [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate is O=C(COC(=O)c1cc[n+]([O-])cc1)Nc1nnc(-c2ccccc2)o1.
What is the InChIKey of [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is UNXQZHPHXLEMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O5/c21-13(10-24-15(22)12-6-8-20(23)9-7-12)17-16-19-18-14(25-16)11-4-2-1-3-5-11/h1-9H,10H2,(H,17,19,21).
What are the key properties of [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate?
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 340.30 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 7833922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).