4-amino-N'-(3-bromo-4-fluorophenyl)-N-[2-(4-nitrophenyl)propan-2-yloxy]-1,2,5-oxadiazole-3-carboximidamide

C18H16BrFN6O4 — CID 155675374

About 4-amino-N'-(3-bromo-4-fluorophenyl)-N-[2-(4-nitrophenyl)propan-2-yloxy]-1,2,5-oxadiazole-3-carboximidamide

4-amino-N'-(3-bromo-4-fluorophenyl)-N-[2-(4-nitrophenyl)propan-2-yloxy]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 155675374) has the molecular formula C18H16BrFN6O4 and a molecular weight of 479.27 g/mol. Its IUPAC name is 4-amino-N'-(3-bromo-4-fluorophenyl)-N-[2-(4-nitrophenyl)propan-2-yloxy]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: 4-amino-N'-(3-bromo-4-fluorophenyl)-N-[2-(4-nitrophenyl)propan-2-yloxy]-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 155675374
• Molecular Formula: C18H16BrFN6O4
• Molecular Weight: 479.27 g/mol
• Exact Mass: 478.04
• IUPAC Name: 4-amino-N'-(3-bromo-4-fluorophenyl)-N-[2-(4-nitrophenyl)propan-2-yloxy]-1,2,5-oxadiazole-3-carboximidamide
• SMILES: CC(C)(ON/C(=N/c1ccc(F)c(Br)c1)c1nonc1N)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C18H16BrFN6O4/c1-18(2,10-3-6-12(7-4-10)26(27)28)29-25-17(15-16(21)24-30-23-15)22-11-5-8-14(20)13(19)9-11/h3-9H,1-2H3,(H2,21,24)(H,22,25)
• InChIKey: IPNLEZFXDBOAAA-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 141.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.27
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N'-(3-bromo-4-fluorophenyl)-N-[2-(4-nitrophenyl)propan-2-yloxy]-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of 4-amino-N'-(3-bromo-4-fluorophenyl)-N-[2-(4-nitrophenyl)propan-2-yloxy]-1,2,5-oxadiazole-3-carboximidamide (CID 155675374) is 4-amino-N'-(3-bromo-4-fluorophenyl)-N-[2-(4-nitrophenyl)propan-2-yloxy]-1,2,5-oxadiazole-3-carboximidamide.

What is the SMILES notation for 4-amino-N'-(3-bromo-4-fluorophenyl)-N-[2-(4-nitrophenyl)propan-2-yloxy]-1,2,5-oxadiazole-3-carboximidamide?

The canonical SMILES for 4-amino-N'-(3-bromo-4-fluorophenyl)-N-[2-(4-nitrophenyl)propan-2-yloxy]-1,2,5-oxadiazole-3-carboximidamide is CC(C)(ON/C(=N/c1ccc(F)c(Br)c1)c1nonc1N)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 4-amino-N'-(3-bromo-4-fluorophenyl)-N-[2-(4-nitrophenyl)propan-2-yloxy]-1,2,5-oxadiazole-3-carboximidamide?

The InChIKey is IPNLEZFXDBOAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN6O4/c1-18(2,10-3-6-12(7-4-10)26(27)28)29-25-17(15-16(21)24-30-23-15)22-11-5-8-14(20)13(19)9-11/h3-9H,1-2H3,(H2,21,24)(H,22,25).

What are the key properties of 4-amino-N'-(3-bromo-4-fluorophenyl)-N-[2-(4-nitrophenyl)propan-2-yloxy]-1,2,5-oxadiazole-3-carboximidamide?

4-amino-N'-(3-bromo-4-fluorophenyl)-N-[2-(4-nitrophenyl)propan-2-yloxy]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 479.27 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N'-(3-bromo-4-fluorophenyl)-N-[2-(4-nitrophenyl)propan-2-yloxy]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 155675374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).