3-(2-chloro-1-oxidopyridin-1-ium-3-yl)-5-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-1,2,4-oxadiazole

C27H19ClN4O6 — CID 46201934

About 3-(2-chloro-1-oxidopyridin-1-ium-3-yl)-5-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-1,2,4-oxadiazole

3-(2-chloro-1-oxidopyridin-1-ium-3-yl)-5-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 46201934) has the molecular formula C27H19ClN4O6 and a molecular weight of 530.92 g/mol. Its IUPAC name is 3-(2-chloro-1-oxidopyridin-1-ium-3-yl)-5-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-(2-chloro-1-oxidopyridin-1-ium-3-yl)-5-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-1,2,4-oxadiazole
• PubChem CID: 46201934
• Molecular Formula: C27H19ClN4O6
• Molecular Weight: 530.92 g/mol
• Exact Mass: 530.10
• IUPAC Name: 3-(2-chloro-1-oxidopyridin-1-ium-3-yl)-5-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-1,2,4-oxadiazole
• SMILES: O=[N+]([O-])c1cc(-c2nc(-c3ccc[n+]([O-])c3Cl)no2)cc(OCc2ccccc2)c1OCc1ccccc1
• InChI: InChI=1S/C27H19ClN4O6/c28-25-21(12-7-13-31(25)33)26-29-27(38-30-26)20-14-22(32(34)35)24(37-17-19-10-5-2-6-11-19)23(15-20)36-16-18-8-3-1-4-9-18/h1-15H,16-17H2
• InChIKey: AFUZSGYVOAEZOS-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 127.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.92
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-1-oxidopyridin-1-ium-3-yl)-5-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-1,2,4-oxadiazole?

The IUPAC name of 3-(2-chloro-1-oxidopyridin-1-ium-3-yl)-5-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-1,2,4-oxadiazole (CID 46201934) is 3-(2-chloro-1-oxidopyridin-1-ium-3-yl)-5-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-1,2,4-oxadiazole.

What is the SMILES notation for 3-(2-chloro-1-oxidopyridin-1-ium-3-yl)-5-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-1,2,4-oxadiazole?

The canonical SMILES for 3-(2-chloro-1-oxidopyridin-1-ium-3-yl)-5-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-1,2,4-oxadiazole is O=[N+]([O-])c1cc(-c2nc(-c3ccc[n+]([O-])c3Cl)no2)cc(OCc2ccccc2)c1OCc1ccccc1.

What is the InChIKey of 3-(2-chloro-1-oxidopyridin-1-ium-3-yl)-5-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-1,2,4-oxadiazole?

The InChIKey is AFUZSGYVOAEZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN4O6/c28-25-21(12-7-13-31(25)33)26-29-27(38-30-26)20-14-22(32(34)35)24(37-17-19-10-5-2-6-11-19)23(15-20)36-16-18-8-3-1-4-9-18/h1-15H,16-17H2.

What are the key properties of 3-(2-chloro-1-oxidopyridin-1-ium-3-yl)-5-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-1,2,4-oxadiazole?

3-(2-chloro-1-oxidopyridin-1-ium-3-yl)-5-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 530.92 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-1-oxidopyridin-1-ium-3-yl)-5-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 46201934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).