1-cyclopropyl-2-(4,5-diiodoimidazol-1-yl)ethanone

C8H8I2N2O — CID 130508546

IUPAC1-cyclopropyl-2-(4,5-diiodoimidazol-1-yl)ethanone
SMILESO=C(Cn1cnc(I)c1I)C1CC1
InChIInChI=1S/C8H8I2N2O/c9-7-8(10)12(4-11-7)3-6(13)5-1-2-5/h4-5H,1-3H2
InChIKeyWIDVAUJGQWVQNK-UHFFFAOYSA-N
MW401.97 g/mol
LogP2.07
Rot. Bonds3

About 1-cyclopropyl-2-(4,5-diiodoimidazol-1-yl)ethanone

1-cyclopropyl-2-(4,5-diiodoimidazol-1-yl)ethanone (PubChem CID 130508546) has the molecular formula C8H8I2N2O and a molecular weight of 401.97 g/mol. Its IUPAC name is 1-cyclopropyl-2-(4,5-diiodoimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-(4,5-diiodoimidazol-1-yl)ethanone
PubChem CID130508546
Molecular FormulaC8H8I2N2O
Molecular Weight401.97 g/mol
Exact Mass401.87
IUPAC Name1-cyclopropyl-2-(4,5-diiodoimidazol-1-yl)ethanone
SMILESO=C(Cn1cnc(I)c1I)C1CC1
InChIInChI=1S/C8H8I2N2O/c9-7-8(10)12(4-11-7)3-6(13)5-1-2-5/h4-5H,1-3H2
InChIKeyWIDVAUJGQWVQNK-UHFFFAOYSA-N
XLogP2.07
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.97
LogP ≤ 52.07
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 1-cyclopropyl-2-(4,5-diiodoimidazol-1-yl)ethanone?
The IUPAC name of 1-cyclopropyl-2-(4,5-diiodoimidazol-1-yl)ethanone (CID 130508546) is 1-cyclopropyl-2-(4,5-diiodoimidazol-1-yl)ethanone.
What is the SMILES notation for 1-cyclopropyl-2-(4,5-diiodoimidazol-1-yl)ethanone?
The canonical SMILES for 1-cyclopropyl-2-(4,5-diiodoimidazol-1-yl)ethanone is O=C(Cn1cnc(I)c1I)C1CC1.
What is the InChIKey of 1-cyclopropyl-2-(4,5-diiodoimidazol-1-yl)ethanone?
The InChIKey is WIDVAUJGQWVQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8I2N2O/c9-7-8(10)12(4-11-7)3-6(13)5-1-2-5/h4-5H,1-3H2.
What are the key properties of 1-cyclopropyl-2-(4,5-diiodoimidazol-1-yl)ethanone?
1-cyclopropyl-2-(4,5-diiodoimidazol-1-yl)ethanone has a molecular weight of 401.97 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-(4,5-diiodoimidazol-1-yl)ethanone is sourced from PubChem (CID 130508546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).