4-amino-N'-[[3-ethoxy-4-hydroxy-5-[(3-nitrophenyl)diazenyl]phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide

C18H17N9O5 — CID 3623203

About 4-amino-N'-[[3-ethoxy-4-hydroxy-5-[(3-nitrophenyl)diazenyl]phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide

4-amino-N'-[[3-ethoxy-4-hydroxy-5-[(3-nitrophenyl)diazenyl]phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 3623203) has the molecular formula C18H17N9O5 and a molecular weight of 439.39 g/mol. Its IUPAC name is 4-amino-N'-[[3-ethoxy-4-hydroxy-5-[(3-nitrophenyl)diazenyl]phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: 4-amino-N'-[[3-ethoxy-4-hydroxy-5-[(3-nitrophenyl)diazenyl]phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 3623203
• Molecular Formula: C18H17N9O5
• Molecular Weight: 439.39 g/mol
• Exact Mass: 439.14
• IUPAC Name: 4-amino-N'-[[3-ethoxy-4-hydroxy-5-[(3-nitrophenyl)diazenyl]phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
• SMILES: CCOc1cc(C=NN=C(N)c2nonc2N)cc(/N=N/c2cccc([N+](=O)[O-])c2)c1O
• InChI: InChI=1S/C18H17N9O5/c1-2-31-14-7-10(9-21-24-17(19)15-18(20)26-32-25-15)6-13(16(14)28)23-22-11-4-3-5-12(8-11)27(29)30/h3-9,28H,2H2,1H3,(H2,19,24)(H2,20,26)/b21-9?,23-22+
• InChIKey: KABKEHALWKXJLJ-PCAVJFJJSA-N
• XLogP: 2.82
• TPSA: 213.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.39
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N'-[[3-ethoxy-4-hydroxy-5-[(3-nitrophenyl)diazenyl]phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of 4-amino-N'-[[3-ethoxy-4-hydroxy-5-[(3-nitrophenyl)diazenyl]phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide (CID 3623203) is 4-amino-N'-[[3-ethoxy-4-hydroxy-5-[(3-nitrophenyl)diazenyl]phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide.

What is the SMILES notation for 4-amino-N'-[[3-ethoxy-4-hydroxy-5-[(3-nitrophenyl)diazenyl]phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?

The canonical SMILES for 4-amino-N'-[[3-ethoxy-4-hydroxy-5-[(3-nitrophenyl)diazenyl]phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide is CCOc1cc(C=NN=C(N)c2nonc2N)cc(/N=N/c2cccc([N+](=O)[O-])c2)c1O.

What is the InChIKey of 4-amino-N'-[[3-ethoxy-4-hydroxy-5-[(3-nitrophenyl)diazenyl]phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?

The InChIKey is KABKEHALWKXJLJ-PCAVJFJJSA-N. The full InChI is InChI=1S/C18H17N9O5/c1-2-31-14-7-10(9-21-24-17(19)15-18(20)26-32-25-15)6-13(16(14)28)23-22-11-4-3-5-12(8-11)27(29)30/h3-9,28H,2H2,1H3,(H2,19,24)(H2,20,26)/b21-9?,23-22+.

What are the key properties of 4-amino-N'-[[3-ethoxy-4-hydroxy-5-[(3-nitrophenyl)diazenyl]phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?

4-amino-N'-[[3-ethoxy-4-hydroxy-5-[(3-nitrophenyl)diazenyl]phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 439.39 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N'-[[3-ethoxy-4-hydroxy-5-[(3-nitrophenyl)diazenyl]phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 3623203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).