5-(3-iodophenyl)-5-methyl-4-oxofuran-2-carboxylic acid

C12H9IO4 — CID 11739420

IUPAC5-(3-iodophenyl)-5-methyl-4-oxofuran-2-carboxylic acid
SMILESCC1(c2cccc(I)c2)OC(C(=O)O)=CC1=O
InChIInChI=1S/C12H9IO4/c1-12(7-3-2-4-8(13)5-7)10(14)6-9(17-12)11(15)16/h2-6H,1H3,(H,15,16)
InChIKeyQJKQNKXFEZQYQP-UHFFFAOYSA-N
MW344.10 g/mol
LogP2.07
Rot. Bonds2

About 5-(3-iodophenyl)-5-methyl-4-oxofuran-2-carboxylic acid

5-(3-iodophenyl)-5-methyl-4-oxofuran-2-carboxylic acid (PubChem CID 11739420) has the molecular formula C12H9IO4 and a molecular weight of 344.10 g/mol. Its IUPAC name is 5-(3-iodophenyl)-5-methyl-4-oxofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-iodophenyl)-5-methyl-4-oxofuran-2-carboxylic acid
PubChem CID11739420
Molecular FormulaC12H9IO4
Molecular Weight344.10 g/mol
Exact Mass343.95
IUPAC Name5-(3-iodophenyl)-5-methyl-4-oxofuran-2-carboxylic acid
SMILESCC1(c2cccc(I)c2)OC(C(=O)O)=CC1=O
InChIInChI=1S/C12H9IO4/c1-12(7-3-2-4-8(13)5-7)10(14)6-9(17-12)11(15)16/h2-6H,1H3,(H,15,16)
InChIKeyQJKQNKXFEZQYQP-UHFFFAOYSA-N
XLogP2.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.10
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-iodophenyl)-5-methyl-4-oxofuran-2-carboxylic acid?
The IUPAC name of 5-(3-iodophenyl)-5-methyl-4-oxofuran-2-carboxylic acid (CID 11739420) is 5-(3-iodophenyl)-5-methyl-4-oxofuran-2-carboxylic acid.
What is the SMILES notation for 5-(3-iodophenyl)-5-methyl-4-oxofuran-2-carboxylic acid?
The canonical SMILES for 5-(3-iodophenyl)-5-methyl-4-oxofuran-2-carboxylic acid is CC1(c2cccc(I)c2)OC(C(=O)O)=CC1=O.
What is the InChIKey of 5-(3-iodophenyl)-5-methyl-4-oxofuran-2-carboxylic acid?
The InChIKey is QJKQNKXFEZQYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9IO4/c1-12(7-3-2-4-8(13)5-7)10(14)6-9(17-12)11(15)16/h2-6H,1H3,(H,15,16).
What are the key properties of 5-(3-iodophenyl)-5-methyl-4-oxofuran-2-carboxylic acid?
5-(3-iodophenyl)-5-methyl-4-oxofuran-2-carboxylic acid has a molecular weight of 344.10 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-iodophenyl)-5-methyl-4-oxofuran-2-carboxylic acid is sourced from PubChem (CID 11739420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).