1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;iron

C32H22FeN6O8 — CID 167455353

About 1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;iron

1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;iron (PubChem CID 167455353) has the molecular formula C32H22FeN6O8 and a molecular weight of 674.41 g/mol. Its IUPAC name is 1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;iron.

Molecular Properties

• Compound Name: 1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;iron
• PubChem CID: 167455353
• Molecular Formula: C32H22FeN6O8
• Molecular Weight: 674.41 g/mol
• Exact Mass: 674.08
• IUPAC Name: 1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;iron
• SMILES: O=[N+]([O-])c1ccc(/N=N\c2c(O)ccc3ccccc23)c(O)c1.O=[N+]([O-])c1ccc(O)c(/N=N\c2c(O)ccc3ccccc23)c1.[Fe]
• InChI: InChI=1S/2C16H11N3O4.Fe/c20-14-8-5-10-3-1-2-4-12(10)16(14)18-17-13-7-6-11(19(22)23)9-15(13)21;20-14-8-6-11(19(22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)21;/h2*1-9,20-21H;/b2*18-17-
• InChIKey: VHWSIURYJWJRDN-PTZSQULPSA-N
• XLogP: 9.15
• TPSA: 216.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	674.41
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;iron?

The IUPAC name of 1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;iron (CID 167455353) is 1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;iron.

What is the SMILES notation for 1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;iron?

The canonical SMILES for 1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;iron is O=[N+]([O-])c1ccc(/N=N\c2c(O)ccc3ccccc23)c(O)c1.O=[N+]([O-])c1ccc(O)c(/N=N\c2c(O)ccc3ccccc23)c1.[Fe].

What is the InChIKey of 1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;iron?

The InChIKey is VHWSIURYJWJRDN-PTZSQULPSA-N. The full InChI is InChI=1S/2C16H11N3O4.Fe/c20-14-8-5-10-3-1-2-4-12(10)16(14)18-17-13-7-6-11(19(22)23)9-15(13)21;20-14-8-6-11(19(22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)21;/h2*1-9,20-21H;/b2*18-17-;.

What are the key properties of 1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;iron?

1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;iron has a molecular weight of 674.41 g/mol, XLogP of 9.15, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;iron is sourced from PubChem (CID 167455353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).