imino-iodo-phosphanylphosphanium;methyl 4-[(2-fluoro-3-nitrophenyl)methyl]piperazine-1-carboxylate

C13H19FIN4O4P2+ — CID 158373288

About imino-iodo-phosphanylphosphanium;methyl 4-[(2-fluoro-3-nitrophenyl)methyl]piperazine-1-carboxylate

imino-iodo-phosphanylphosphanium;methyl 4-[(2-fluoro-3-nitrophenyl)methyl]piperazine-1-carboxylate (PubChem CID 158373288) has the molecular formula C13H19FIN4O4P2+ and a molecular weight of 503.17 g/mol. Its IUPAC name is imino-iodo-phosphanylphosphanium;methyl 4-[(2-fluoro-3-nitrophenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: imino-iodo-phosphanylphosphanium;methyl 4-[(2-fluoro-3-nitrophenyl)methyl]piperazine-1-carboxylate
• PubChem CID: 158373288
• Molecular Formula: C13H19FIN4O4P2+
• Molecular Weight: 503.17 g/mol
• Exact Mass: 502.99
• IUPAC Name: imino-iodo-phosphanylphosphanium;methyl 4-[(2-fluoro-3-nitrophenyl)methyl]piperazine-1-carboxylate
• SMILES: COC(=O)N1CCN(Cc2cccc([N+](=O)[O-])c2F)CC1.[H]/N=[P+](/P)I
• InChI: InChI=1S/C13H16FN3O4.H3INP2/c1-21-13(18)16-7-5-15(6-8-16)9-10-3-2-4-11(12(10)14)17(19)20;1-4(2)3/h2-4H,5-9H2,1H3;2H,3H2/q;+1
• InChIKey: ZHKHVTJCYAKFGT-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 99.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.17
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of imino-iodo-phosphanylphosphanium;methyl 4-[(2-fluoro-3-nitrophenyl)methyl]piperazine-1-carboxylate?

The IUPAC name of imino-iodo-phosphanylphosphanium;methyl 4-[(2-fluoro-3-nitrophenyl)methyl]piperazine-1-carboxylate (CID 158373288) is imino-iodo-phosphanylphosphanium;methyl 4-[(2-fluoro-3-nitrophenyl)methyl]piperazine-1-carboxylate.

What is the SMILES notation for imino-iodo-phosphanylphosphanium;methyl 4-[(2-fluoro-3-nitrophenyl)methyl]piperazine-1-carboxylate?

The canonical SMILES for imino-iodo-phosphanylphosphanium;methyl 4-[(2-fluoro-3-nitrophenyl)methyl]piperazine-1-carboxylate is COC(=O)N1CCN(Cc2cccc([N+](=O)[O-])c2F)CC1.[H]/N=[P+](/P)I.

What is the InChIKey of imino-iodo-phosphanylphosphanium;methyl 4-[(2-fluoro-3-nitrophenyl)methyl]piperazine-1-carboxylate?

The InChIKey is ZHKHVTJCYAKFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O4.H3INP2/c1-21-13(18)16-7-5-15(6-8-16)9-10-3-2-4-11(12(10)14)17(19)20;1-4(2)3/h2-4H,5-9H2,1H3;2H,3H2/q;+1.

What are the key properties of imino-iodo-phosphanylphosphanium;methyl 4-[(2-fluoro-3-nitrophenyl)methyl]piperazine-1-carboxylate?

imino-iodo-phosphanylphosphanium;methyl 4-[(2-fluoro-3-nitrophenyl)methyl]piperazine-1-carboxylate has a molecular weight of 503.17 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for imino-iodo-phosphanylphosphanium;methyl 4-[(2-fluoro-3-nitrophenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 158373288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).