Methyl 4-iodooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate

C₉H₁₁IO₄ — CID 151277963

About Methyl 4-iodooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate

Methyl 4-iodooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate (PubChem CID 151277963) has the molecular formula C₉H₁₁IO₄ and a molecular weight of 310.09 g/mol. Its IUPAC name is methyl 4-iodooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

• Compound Name: Methyl 4-iodooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate
• PubChem CID: 151277963
• Molecular Formula: C₉H₁₁IO₄
• Molecular Weight: 310.09 g/mol
• Exact Mass: 309.97
• IUPAC Name: methyl 4-iodooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate
• SMILES: COC(=O)C1=CCC(OC)(OI)C=C1
• InChI: InChI=1S/C9H11IO4/c1-12-8(11)7-3-5-9(13-2,14-10)6-4-7/h3-5H,6H2,1-2H3
• InChIKey: NXTDFQBKZHUQEJ-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	310.09
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl 4-iodooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate?

The IUPAC name of Methyl 4-iodooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate (CID 151277963) is methyl 4-iodooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate.

What is the SMILES notation for Methyl 4-iodooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate?

The canonical SMILES for Methyl 4-iodooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate is COC(=O)C1=CCC(OC)(OI)C=C1.

What is the InChIKey of Methyl 4-iodooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate?

The InChIKey is NXTDFQBKZHUQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IO4/c1-12-8(11)7-3-5-9(13-2,14-10)6-4-7/h3-5H,6H2,1-2H3.

What are the key properties of Methyl 4-iodooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate?

Methyl 4-iodooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate has a molecular weight of 310.09 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 4-iodooxy-4-methoxycyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 151277963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151277963 — identifiers, structure, computed properties (public domain)

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