5-iodo-3-methylimidazole-4-carbonitrile

C5H4IN3 — CID 168875413

IUPAC5-iodo-3-methylimidazole-4-carbonitrile
SMILESCn1cnc(I)c1C#N
InChIInChI=1S/C5H4IN3/c1-9-3-8-5(6)4(9)2-7/h3H,1H3
InChIKeyQULIUAUMIXQBJF-UHFFFAOYSA-N
MW233.01 g/mol
LogP0.90
Rot. Bonds

About 5-iodo-3-methylimidazole-4-carbonitrile

5-iodo-3-methylimidazole-4-carbonitrile (PubChem CID 168875413) has the molecular formula C5H4IN3 and a molecular weight of 233.01 g/mol. Its IUPAC name is 5-iodo-3-methylimidazole-4-carbonitrile.

Molecular Properties

Compound Name5-iodo-3-methylimidazole-4-carbonitrile
PubChem CID168875413
Molecular FormulaC5H4IN3
Molecular Weight233.01 g/mol
Exact Mass232.94
IUPAC Name5-iodo-3-methylimidazole-4-carbonitrile
SMILESCn1cnc(I)c1C#N
InChIInChI=1S/C5H4IN3/c1-9-3-8-5(6)4(9)2-7/h3H,1H3
InChIKeyQULIUAUMIXQBJF-UHFFFAOYSA-N
XLogP0.90
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.01
LogP ≤ 50.90
H-Bond Donors ≤ 50
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-iodo-3-methylimidazole-4-carbonitrile?
The IUPAC name of 5-iodo-3-methylimidazole-4-carbonitrile (CID 168875413) is 5-iodo-3-methylimidazole-4-carbonitrile.
What is the SMILES notation for 5-iodo-3-methylimidazole-4-carbonitrile?
The canonical SMILES for 5-iodo-3-methylimidazole-4-carbonitrile is Cn1cnc(I)c1C#N.
What is the InChIKey of 5-iodo-3-methylimidazole-4-carbonitrile?
The InChIKey is QULIUAUMIXQBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4IN3/c1-9-3-8-5(6)4(9)2-7/h3H,1H3.
What are the key properties of 5-iodo-3-methylimidazole-4-carbonitrile?
5-iodo-3-methylimidazole-4-carbonitrile has a molecular weight of 233.01 g/mol, XLogP of 0.90, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-methylimidazole-4-carbonitrile is sourced from PubChem (CID 168875413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).