3-[1-(4-iodophenyl)ethyl]imidazole-4-carboxylic acid

C12H11IN2O2 — CID 18442038

IUPAC3-[1-(4-iodophenyl)ethyl]imidazole-4-carboxylic acid
SMILESCC(c1ccc(I)cc1)n1cncc1C(=O)O
InChIInChI=1S/C12H11IN2O2/c1-8(9-2-4-10(13)5-3-9)15-7-14-6-11(15)12(16)17/h2-8H,1H3,(H,16,17)
InChIKeyYKJXXOBTSZIYNK-UHFFFAOYSA-N
MW342.14 g/mol
LogP2.80
Rot. Bonds3

About 3-[1-(4-iodophenyl)ethyl]imidazole-4-carboxylic acid

3-[1-(4-iodophenyl)ethyl]imidazole-4-carboxylic acid (PubChem CID 18442038) has the molecular formula C12H11IN2O2 and a molecular weight of 342.14 g/mol. Its IUPAC name is 3-[1-(4-iodophenyl)ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[1-(4-iodophenyl)ethyl]imidazole-4-carboxylic acid
PubChem CID18442038
Molecular FormulaC12H11IN2O2
Molecular Weight342.14 g/mol
Exact Mass341.99
IUPAC Name3-[1-(4-iodophenyl)ethyl]imidazole-4-carboxylic acid
SMILESCC(c1ccc(I)cc1)n1cncc1C(=O)O
InChIInChI=1S/C12H11IN2O2/c1-8(9-2-4-10(13)5-3-9)15-7-14-6-11(15)12(16)17/h2-8H,1H3,(H,16,17)
InChIKeyYKJXXOBTSZIYNK-UHFFFAOYSA-N
XLogP2.80
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.14
LogP ≤ 52.80
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 3-[1-(4-iodophenyl)ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 3-[1-(4-iodophenyl)ethyl]imidazole-4-carboxylic acid (CID 18442038) is 3-[1-(4-iodophenyl)ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 3-[1-(4-iodophenyl)ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 3-[1-(4-iodophenyl)ethyl]imidazole-4-carboxylic acid is CC(c1ccc(I)cc1)n1cncc1C(=O)O.
What is the InChIKey of 3-[1-(4-iodophenyl)ethyl]imidazole-4-carboxylic acid?
The InChIKey is YKJXXOBTSZIYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN2O2/c1-8(9-2-4-10(13)5-3-9)15-7-14-6-11(15)12(16)17/h2-8H,1H3,(H,16,17).
What are the key properties of 3-[1-(4-iodophenyl)ethyl]imidazole-4-carboxylic acid?
3-[1-(4-iodophenyl)ethyl]imidazole-4-carboxylic acid has a molecular weight of 342.14 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-iodophenyl)ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 18442038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).