iron(3+);nitrobenzene;trichloride

C6H5Cl3FeNO2 — CID 70503336

About iron(3+);nitrobenzene;trichloride

iron(3+);nitrobenzene;trichloride (PubChem CID 70503336) has the molecular formula C6H5Cl3FeNO2 and a molecular weight of 285.31 g/mol. Its IUPAC name is iron(3+);nitrobenzene;trichloride.

Molecular Properties

• Compound Name: iron(3+);nitrobenzene;trichloride
• PubChem CID: 70503336
• Molecular Formula: C6H5Cl3FeNO2
• Molecular Weight: 285.31 g/mol
• Exact Mass: 283.87
• IUPAC Name: iron(3+);nitrobenzene;trichloride
• SMILES: O=[N+]([O-])c1ccccc1.[Cl-].[Cl-].[Cl-].[Fe+3]
• InChI: InChI=1S/C6H5NO2.3ClH.Fe/c8-7(9)6-4-2-1-3-5-6;;;;/h1-5H;3*1H;/q;;;;+3/p-3
• InChIKey: VGKXJAUQLKOYKU-UHFFFAOYSA-K
• XLogP: -7.40
• TPSA: 43.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	285.31
LogP ≤ 5	-7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'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 iron(3+);nitrobenzene;trichloride?

The IUPAC name of iron(3+);nitrobenzene;trichloride (CID 70503336) is iron(3+);nitrobenzene;trichloride.

What is the SMILES notation for iron(3+);nitrobenzene;trichloride?

The canonical SMILES for iron(3+);nitrobenzene;trichloride is O=[N+]([O-])c1ccccc1.[Cl-].[Cl-].[Cl-].[Fe+3].

What is the InChIKey of iron(3+);nitrobenzene;trichloride?

The InChIKey is VGKXJAUQLKOYKU-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H5NO2.3ClH.Fe/c8-7(9)6-4-2-1-3-5-6;;;;/h1-5H;3*1H;/q;;;;+3/p-3.

What are the key properties of iron(3+);nitrobenzene;trichloride?

iron(3+);nitrobenzene;trichloride has a molecular weight of 285.31 g/mol, XLogP of -7.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for iron(3+);nitrobenzene;trichloride is sourced from PubChem (CID 70503336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).