3-N,4-N-bis(4-chlorophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3,4-dicarboxamide

C16H10Cl2N4O4 — CID 5304755

IUPAC3-N,4-N-bis(4-chlorophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3,4-dicarboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1no[n+]([O-])c1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H10Cl2N4O4/c17-9-1-5-11(6-2-9)19-15(23)13-14(22(25)26-21-13)16(24)20-12-7-3-10(18)4-8-12/h1-8H,(H,19,23)(H,20,24)
InChIKeyPQPJKLTXGLIYMF-UHFFFAOYSA-N
MW393.19 g/mol
LogP3.12
Rot. Bonds4

About 3-N,4-N-bis(4-chlorophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3,4-dicarboxamide

3-N,4-N-bis(4-chlorophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3,4-dicarboxamide (PubChem CID 5304755) has the molecular formula C16H10Cl2N4O4 and a molecular weight of 393.19 g/mol. Its IUPAC name is 3-N,4-N-bis(4-chlorophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3,4-dicarboxamide.

Molecular Properties

Compound Name3-N,4-N-bis(4-chlorophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3,4-dicarboxamide
PubChem CID5304755
Molecular FormulaC16H10Cl2N4O4
Molecular Weight393.19 g/mol
Exact Mass392.01
IUPAC Name3-N,4-N-bis(4-chlorophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3,4-dicarboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1no[n+]([O-])c1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H10Cl2N4O4/c17-9-1-5-11(6-2-9)19-15(23)13-14(22(25)26-21-13)16(24)20-12-7-3-10(18)4-8-12/h1-8H,(H,19,23)(H,20,24)
InChIKeyPQPJKLTXGLIYMF-UHFFFAOYSA-N
XLogP3.12
TPSA111.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.19
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N,4-N-bis(4-chlorophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3,4-dicarboxamide?
The IUPAC name of 3-N,4-N-bis(4-chlorophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3,4-dicarboxamide (CID 5304755) is 3-N,4-N-bis(4-chlorophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3,4-dicarboxamide.
What is the SMILES notation for 3-N,4-N-bis(4-chlorophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3,4-dicarboxamide?
The canonical SMILES for 3-N,4-N-bis(4-chlorophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3,4-dicarboxamide is O=C(Nc1ccc(Cl)cc1)c1no[n+]([O-])c1C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 3-N,4-N-bis(4-chlorophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3,4-dicarboxamide?
The InChIKey is PQPJKLTXGLIYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2N4O4/c17-9-1-5-11(6-2-9)19-15(23)13-14(22(25)26-21-13)16(24)20-12-7-3-10(18)4-8-12/h1-8H,(H,19,23)(H,20,24).
What are the key properties of 3-N,4-N-bis(4-chlorophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3,4-dicarboxamide?
3-N,4-N-bis(4-chlorophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3,4-dicarboxamide has a molecular weight of 393.19 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,4-N-bis(4-chlorophenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3,4-dicarboxamide is sourced from PubChem (CID 5304755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).