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

C8H10I2N2O — CID 130508532

IUPAC1-(4,5-diiodoimidazol-1-yl)-3-methylbutan-2-one
SMILESCC(C)C(=O)Cn1cnc(I)c1I
InChIInChI=1S/C8H10I2N2O/c1-5(2)6(13)3-12-4-11-7(9)8(12)10/h4-5H,3H2,1-2H3
InChIKeyLBBRWQZYEWCLCY-UHFFFAOYSA-N
MW403.99 g/mol
LogP2.32
Rot. Bonds3

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

1-(4,5-diiodoimidazol-1-yl)-3-methylbutan-2-one (PubChem CID 130508532) has the molecular formula C8H10I2N2O and a molecular weight of 403.99 g/mol. Its IUPAC name is 1-(4,5-diiodoimidazol-1-yl)-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(4,5-diiodoimidazol-1-yl)-3-methylbutan-2-one
PubChem CID130508532
Molecular FormulaC8H10I2N2O
Molecular Weight403.99 g/mol
Exact Mass403.89
IUPAC Name1-(4,5-diiodoimidazol-1-yl)-3-methylbutan-2-one
SMILESCC(C)C(=O)Cn1cnc(I)c1I
InChIInChI=1S/C8H10I2N2O/c1-5(2)6(13)3-12-4-11-7(9)8(12)10/h4-5H,3H2,1-2H3
InChIKeyLBBRWQZYEWCLCY-UHFFFAOYSA-N
XLogP2.32
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.99
LogP ≤ 52.32
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-methylbutan-2-one?
The IUPAC name of 1-(4,5-diiodoimidazol-1-yl)-3-methylbutan-2-one (CID 130508532) is 1-(4,5-diiodoimidazol-1-yl)-3-methylbutan-2-one.
What is the SMILES notation for 1-(4,5-diiodoimidazol-1-yl)-3-methylbutan-2-one?
The canonical SMILES for 1-(4,5-diiodoimidazol-1-yl)-3-methylbutan-2-one is CC(C)C(=O)Cn1cnc(I)c1I.
What is the InChIKey of 1-(4,5-diiodoimidazol-1-yl)-3-methylbutan-2-one?
The InChIKey is LBBRWQZYEWCLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10I2N2O/c1-5(2)6(13)3-12-4-11-7(9)8(12)10/h4-5H,3H2,1-2H3.
What are the key properties of 1-(4,5-diiodoimidazol-1-yl)-3-methylbutan-2-one?
1-(4,5-diiodoimidazol-1-yl)-3-methylbutan-2-one has a molecular weight of 403.99 g/mol, XLogP of 2.32, 3 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-methylbutan-2-one is sourced from PubChem (CID 130508532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).