Bunamiodyl

C₁₅H₁₆I₃NO₃ — CID 6436657

About Bunamiodyl

Bunamiodyl (PubChem CID 6436657) has the molecular formula C₁₅H₁₆I₃NO₃ and a molecular weight of 639.01 g/mol. Its IUPAC name is (2E)-2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methylidene]butanoic acid.

Molecular Properties

• Compound Name: Bunamiodyl
• PubChem CID: 6436657
• Molecular Formula: C₁₅H₁₆I₃NO₃
• Molecular Weight: 639.01 g/mol
• Exact Mass: 638.83
• IUPAC Name: (2E)-2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methylidene]butanoic acid
• SMILES: CCCC(=O)Nc1c(I)cc(I)c(/C=C(\CC)C(=O)O)c1I
• InChI: InChI=1S/C15H16I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h6-7H,3-5H2,1-2H3,(H,19,20)(H,21,22)/b8-6+
• InChIKey: CWRBDUIQDIHWJZ-SOFGYWHQSA-N
• XLogP: 5.12
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.01
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Bunamiodyl?

The IUPAC name of Bunamiodyl (CID 6436657) is (2E)-2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methylidene]butanoic acid.

What is the SMILES notation for Bunamiodyl?

The canonical SMILES for Bunamiodyl is CCCC(=O)Nc1c(I)cc(I)c(/C=C(\CC)C(=O)O)c1I.

What is the InChIKey of Bunamiodyl?

The InChIKey is CWRBDUIQDIHWJZ-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H16I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h6-7H,3-5H2,1-2H3,(H,19,20)(H,21,22)/b8-6+.

What are the key properties of Bunamiodyl?

Bunamiodyl has a molecular weight of 639.01 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Bunamiodyl is sourced from PubChem (CID 6436657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 6436657 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3048 — approved-drug record (CC BY-SA 4.0)

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