6-iodo-5-methoxy-4-methylchromen-2-one

C₁₁H₉IO₃ — CID 121217791

About 6-iodo-5-methoxy-4-methylchromen-2-one

6-iodo-5-methoxy-4-methylchromen-2-one (PubChem CID 121217791) has the molecular formula C₁₁H₉IO₃ and a molecular weight of 316.09 g/mol. Its IUPAC name is 6-iodo-5-methoxy-4-methylchromen-2-one.

Molecular Properties

• Compound Name: 6-iodo-5-methoxy-4-methylchromen-2-one
• PubChem CID: 121217791
• Molecular Formula: C₁₁H₉IO₃
• Molecular Weight: 316.09 g/mol
• Exact Mass: 315.96
• IUPAC Name: 6-iodo-5-methoxy-4-methylchromen-2-one
• SMILES: COc1c(I)ccc2oc(=O)cc(C)c12
• InChI: InChI=1S/C11H9IO3/c1-6-5-9(13)15-8-4-3-7(12)11(14-2)10(6)8/h3-5H,1-2H3
• InChIKey: BKHCZTNNFKOLOB-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 39.44 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	316.09
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-iodo-5-methoxy-4-methylchromen-2-one?

The IUPAC name of 6-iodo-5-methoxy-4-methylchromen-2-one (CID 121217791) is 6-iodo-5-methoxy-4-methylchromen-2-one.

What is the SMILES notation for 6-iodo-5-methoxy-4-methylchromen-2-one?

The canonical SMILES for 6-iodo-5-methoxy-4-methylchromen-2-one is COc1c(I)ccc2oc(=O)cc(C)c12.

What is the InChIKey of 6-iodo-5-methoxy-4-methylchromen-2-one?

The InChIKey is BKHCZTNNFKOLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9IO3/c1-6-5-9(13)15-8-4-3-7(12)11(14-2)10(6)8/h3-5H,1-2H3.

What are the key properties of 6-iodo-5-methoxy-4-methylchromen-2-one?

6-iodo-5-methoxy-4-methylchromen-2-one has a molecular weight of 316.09 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-iodo-5-methoxy-4-methylchromen-2-one is sourced from PubChem (CID 121217791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121217791 — identifiers, structure, computed properties (public domain)

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