Oragrafin

C₁₂H₁₃I₃N₂O₂ — CID 5241

About Oragrafin

Oragrafin (PubChem CID 5241) has the molecular formula C₁₂H₁₃I₃N₂O₂ and a molecular weight of 597.96 g/mol. Its IUPAC name is 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid.

Molecular Properties

• Compound Name: Oragrafin
• PubChem CID: 5241
• Molecular Formula: C₁₂H₁₃I₃N₂O₂
• Molecular Weight: 597.96 g/mol
• Exact Mass: 597.81
• IUPAC Name: 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid
• SMILES: CN(C)/C=N/c1c(I)cc(I)c(CCC(=O)O)c1I
• InChI: InChI=1S/C12H13I3N2O2/c1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19/h5-6H,3-4H2,1-2H3,(H,18,19)/b16-6+
• InChIKey: YQNFBOJPTAXAKV-OMCISZLKSA-N
• XLogP: 3.74
• TPSA: 52.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.96
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Oragrafin?

The IUPAC name of Oragrafin (CID 5241) is 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid.

What is the SMILES notation for Oragrafin?

The canonical SMILES for Oragrafin is CN(C)/C=N/c1c(I)cc(I)c(CCC(=O)O)c1I.

What is the InChIKey of Oragrafin?

The InChIKey is YQNFBOJPTAXAKV-OMCISZLKSA-N. The full InChI is InChI=1S/C12H13I3N2O2/c1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19/h5-6H,3-4H2,1-2H3,(H,18,19)/b16-6+.

What are the key properties of Oragrafin?

Oragrafin has a molecular weight of 597.96 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Oragrafin is sourced from PubChem (CID 5241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5241 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1474 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.