methyl (2R)-2-(4,5-diiodoimidazol-1-yl)propanoate

C7H8I2N2O2 — CID 130508434

IUPACmethyl (2R)-2-(4,5-diiodoimidazol-1-yl)propanoate
SMILESCOC(=O)[C@@H](C)n1cnc(I)c1I
InChIInChI=1S/C7H8I2N2O2/c1-4(7(12)13-2)11-3-10-5(8)6(11)9/h3-4H,1-2H3/t4-/m1/s1
InChIKeyHKOFLOYBYTWKAR-SCSAIBSYSA-N
MW405.96 g/mol
LogP1.83
Rot. Bonds2

About methyl (2R)-2-(4,5-diiodoimidazol-1-yl)propanoate

methyl (2R)-2-(4,5-diiodoimidazol-1-yl)propanoate (PubChem CID 130508434) has the molecular formula C7H8I2N2O2 and a molecular weight of 405.96 g/mol. Its IUPAC name is methyl (2R)-2-(4,5-diiodoimidazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(4,5-diiodoimidazol-1-yl)propanoate
PubChem CID130508434
Molecular FormulaC7H8I2N2O2
Molecular Weight405.96 g/mol
Exact Mass405.87
IUPAC Namemethyl (2R)-2-(4,5-diiodoimidazol-1-yl)propanoate
SMILESCOC(=O)[C@@H](C)n1cnc(I)c1I
InChIInChI=1S/C7H8I2N2O2/c1-4(7(12)13-2)11-3-10-5(8)6(11)9/h3-4H,1-2H3/t4-/m1/s1
InChIKeyHKOFLOYBYTWKAR-SCSAIBSYSA-N
XLogP1.83
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.96
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(4,5-diiodoimidazol-1-yl)propanoate?
The IUPAC name of methyl (2R)-2-(4,5-diiodoimidazol-1-yl)propanoate (CID 130508434) is methyl (2R)-2-(4,5-diiodoimidazol-1-yl)propanoate.
What is the SMILES notation for methyl (2R)-2-(4,5-diiodoimidazol-1-yl)propanoate?
The canonical SMILES for methyl (2R)-2-(4,5-diiodoimidazol-1-yl)propanoate is COC(=O)[C@@H](C)n1cnc(I)c1I.
What is the InChIKey of methyl (2R)-2-(4,5-diiodoimidazol-1-yl)propanoate?
The InChIKey is HKOFLOYBYTWKAR-SCSAIBSYSA-N. The full InChI is InChI=1S/C7H8I2N2O2/c1-4(7(12)13-2)11-3-10-5(8)6(11)9/h3-4H,1-2H3/t4-/m1/s1.
What are the key properties of methyl (2R)-2-(4,5-diiodoimidazol-1-yl)propanoate?
methyl (2R)-2-(4,5-diiodoimidazol-1-yl)propanoate has a molecular weight of 405.96 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(4,5-diiodoimidazol-1-yl)propanoate is sourced from PubChem (CID 130508434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).