1-(4,5-diiodoimidazol-1-yl)-3,3-dimethylbutan-2-one

C9H12I2N2O — CID 130508537

IUPAC1-(4,5-diiodoimidazol-1-yl)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cn1cnc(I)c1I
InChIInChI=1S/C9H12I2N2O/c1-9(2,3)6(14)4-13-5-12-7(10)8(13)11/h5H,4H2,1-3H3
InChIKeyDQHDZVYSPSKGOM-UHFFFAOYSA-N
MW418.02 g/mol
LogP2.71
Rot. Bonds2

About 1-(4,5-diiodoimidazol-1-yl)-3,3-dimethylbutan-2-one

1-(4,5-diiodoimidazol-1-yl)-3,3-dimethylbutan-2-one (PubChem CID 130508537) has the molecular formula C9H12I2N2O and a molecular weight of 418.02 g/mol. Its IUPAC name is 1-(4,5-diiodoimidazol-1-yl)-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(4,5-diiodoimidazol-1-yl)-3,3-dimethylbutan-2-one
PubChem CID130508537
Molecular FormulaC9H12I2N2O
Molecular Weight418.02 g/mol
Exact Mass417.90
IUPAC Name1-(4,5-diiodoimidazol-1-yl)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cn1cnc(I)c1I
InChIInChI=1S/C9H12I2N2O/c1-9(2,3)6(14)4-13-5-12-7(10)8(13)11/h5H,4H2,1-3H3
InChIKeyDQHDZVYSPSKGOM-UHFFFAOYSA-N
XLogP2.71
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.02
LogP ≤ 52.71
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-(4,5-diiodoimidazol-1-yl)-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(4,5-diiodoimidazol-1-yl)-3,3-dimethylbutan-2-one (CID 130508537) is 1-(4,5-diiodoimidazol-1-yl)-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(4,5-diiodoimidazol-1-yl)-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(4,5-diiodoimidazol-1-yl)-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)Cn1cnc(I)c1I.
What is the InChIKey of 1-(4,5-diiodoimidazol-1-yl)-3,3-dimethylbutan-2-one?
The InChIKey is DQHDZVYSPSKGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12I2N2O/c1-9(2,3)6(14)4-13-5-12-7(10)8(13)11/h5H,4H2,1-3H3.
What are the key properties of 1-(4,5-diiodoimidazol-1-yl)-3,3-dimethylbutan-2-one?
1-(4,5-diiodoimidazol-1-yl)-3,3-dimethylbutan-2-one has a molecular weight of 418.02 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-diiodoimidazol-1-yl)-3,3-dimethylbutan-2-one is sourced from PubChem (CID 130508537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).