2-[(2-iodophenyl)methyl]propanedioic acid

C10H9IO4 — CID 101269560

IUPAC2-[(2-iodophenyl)methyl]propanedioic acid
SMILESO=C(O)C(Cc1ccccc1I)C(=O)O
InChIInChI=1S/C10H9IO4/c11-8-4-2-1-3-6(8)5-7(9(12)13)10(14)15/h1-4,7H,5H2,(H,12,13)(H,14,15)
InChIKeyQYTUZACOIGUAIG-UHFFFAOYSA-N
MW320.08 g/mol
LogP1.62
Rot. Bonds4

About 2-[(2-iodophenyl)methyl]propanedioic acid

2-[(2-iodophenyl)methyl]propanedioic acid (PubChem CID 101269560) has the molecular formula C10H9IO4 and a molecular weight of 320.08 g/mol. Its IUPAC name is 2-[(2-iodophenyl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-[(2-iodophenyl)methyl]propanedioic acid
PubChem CID101269560
Molecular FormulaC10H9IO4
Molecular Weight320.08 g/mol
Exact Mass319.95
IUPAC Name2-[(2-iodophenyl)methyl]propanedioic acid
SMILESO=C(O)C(Cc1ccccc1I)C(=O)O
InChIInChI=1S/C10H9IO4/c11-8-4-2-1-3-6(8)5-7(9(12)13)10(14)15/h1-4,7H,5H2,(H,12,13)(H,14,15)
InChIKeyQYTUZACOIGUAIG-UHFFFAOYSA-N
XLogP1.62
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.08
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-iodophenyl)methyl]propanedioic acid?
The IUPAC name of 2-[(2-iodophenyl)methyl]propanedioic acid (CID 101269560) is 2-[(2-iodophenyl)methyl]propanedioic acid.
What is the SMILES notation for 2-[(2-iodophenyl)methyl]propanedioic acid?
The canonical SMILES for 2-[(2-iodophenyl)methyl]propanedioic acid is O=C(O)C(Cc1ccccc1I)C(=O)O.
What is the InChIKey of 2-[(2-iodophenyl)methyl]propanedioic acid?
The InChIKey is QYTUZACOIGUAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IO4/c11-8-4-2-1-3-6(8)5-7(9(12)13)10(14)15/h1-4,7H,5H2,(H,12,13)(H,14,15).
What are the key properties of 2-[(2-iodophenyl)methyl]propanedioic acid?
2-[(2-iodophenyl)methyl]propanedioic acid has a molecular weight of 320.08 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-iodophenyl)methyl]propanedioic acid is sourced from PubChem (CID 101269560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).