methyl 3-[1-(4-iodophenyl)ethyl]-1,2-dihydroimidazole-5-carboxylate

C13H15IN2O2 — CID 69309920

IUPACmethyl 3-[1-(4-iodophenyl)ethyl]-1,2-dihydroimidazole-5-carboxylate
SMILESCOC(=O)C1=CN(C(C)c2ccc(I)cc2)CN1
InChIInChI=1S/C13H15IN2O2/c1-9(10-3-5-11(14)6-4-10)16-7-12(15-8-16)13(17)18-2/h3-7,9,15H,8H2,1-2H3
InChIKeyGCFIGBVSDXIBFW-UHFFFAOYSA-N
MW358.18 g/mol
LogP2.23
Rot. Bonds3

About methyl 3-[1-(4-iodophenyl)ethyl]-1,2-dihydroimidazole-5-carboxylate

methyl 3-[1-(4-iodophenyl)ethyl]-1,2-dihydroimidazole-5-carboxylate (PubChem CID 69309920) has the molecular formula C13H15IN2O2 and a molecular weight of 358.18 g/mol. Its IUPAC name is methyl 3-[1-(4-iodophenyl)ethyl]-1,2-dihydroimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1-(4-iodophenyl)ethyl]-1,2-dihydroimidazole-5-carboxylate
PubChem CID69309920
Molecular FormulaC13H15IN2O2
Molecular Weight358.18 g/mol
Exact Mass358.02
IUPAC Namemethyl 3-[1-(4-iodophenyl)ethyl]-1,2-dihydroimidazole-5-carboxylate
SMILESCOC(=O)C1=CN(C(C)c2ccc(I)cc2)CN1
InChIInChI=1S/C13H15IN2O2/c1-9(10-3-5-11(14)6-4-10)16-7-12(15-8-16)13(17)18-2/h3-7,9,15H,8H2,1-2H3
InChIKeyGCFIGBVSDXIBFW-UHFFFAOYSA-N
XLogP2.23
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 52.23
H-Bond Donors ≤ 51
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 3-[1-(4-iodophenyl)ethyl]-1,2-dihydroimidazole-5-carboxylate?
The IUPAC name of methyl 3-[1-(4-iodophenyl)ethyl]-1,2-dihydroimidazole-5-carboxylate (CID 69309920) is methyl 3-[1-(4-iodophenyl)ethyl]-1,2-dihydroimidazole-5-carboxylate.
What is the SMILES notation for methyl 3-[1-(4-iodophenyl)ethyl]-1,2-dihydroimidazole-5-carboxylate?
The canonical SMILES for methyl 3-[1-(4-iodophenyl)ethyl]-1,2-dihydroimidazole-5-carboxylate is COC(=O)C1=CN(C(C)c2ccc(I)cc2)CN1.
What is the InChIKey of methyl 3-[1-(4-iodophenyl)ethyl]-1,2-dihydroimidazole-5-carboxylate?
The InChIKey is GCFIGBVSDXIBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O2/c1-9(10-3-5-11(14)6-4-10)16-7-12(15-8-16)13(17)18-2/h3-7,9,15H,8H2,1-2H3.
What are the key properties of methyl 3-[1-(4-iodophenyl)ethyl]-1,2-dihydroimidazole-5-carboxylate?
methyl 3-[1-(4-iodophenyl)ethyl]-1,2-dihydroimidazole-5-carboxylate has a molecular weight of 358.18 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(4-iodophenyl)ethyl]-1,2-dihydroimidazole-5-carboxylate is sourced from PubChem (CID 69309920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).