methyl 2-ethyl-3-iodo-5-phenylimidazole-4-carboxylate

C13H13IN2O2 — CID 69328969

IUPACmethyl 2-ethyl-3-iodo-5-phenylimidazole-4-carboxylate
SMILESCCc1nc(-c2ccccc2)c(C(=O)OC)n1I
InChIInChI=1S/C13H13IN2O2/c1-3-10-15-11(9-7-5-4-6-8-9)12(16(10)14)13(17)18-2/h4-8H,3H2,1-2H3
InChIKeyGPILVYDGWCWGLJ-UHFFFAOYSA-N
MW356.16 g/mol
LogP3.10
Rot. Bonds3

About methyl 2-ethyl-3-iodo-5-phenylimidazole-4-carboxylate

methyl 2-ethyl-3-iodo-5-phenylimidazole-4-carboxylate (PubChem CID 69328969) has the molecular formula C13H13IN2O2 and a molecular weight of 356.16 g/mol. Its IUPAC name is methyl 2-ethyl-3-iodo-5-phenylimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethyl-3-iodo-5-phenylimidazole-4-carboxylate
PubChem CID69328969
Molecular FormulaC13H13IN2O2
Molecular Weight356.16 g/mol
Exact Mass356.00
IUPAC Namemethyl 2-ethyl-3-iodo-5-phenylimidazole-4-carboxylate
SMILESCCc1nc(-c2ccccc2)c(C(=O)OC)n1I
InChIInChI=1S/C13H13IN2O2/c1-3-10-15-11(9-7-5-4-6-8-9)12(16(10)14)13(17)18-2/h4-8H,3H2,1-2H3
InChIKeyGPILVYDGWCWGLJ-UHFFFAOYSA-N
XLogP3.10
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.16
LogP ≤ 53.10
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 2-ethyl-3-iodo-5-phenylimidazole-4-carboxylate?
The IUPAC name of methyl 2-ethyl-3-iodo-5-phenylimidazole-4-carboxylate (CID 69328969) is methyl 2-ethyl-3-iodo-5-phenylimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-ethyl-3-iodo-5-phenylimidazole-4-carboxylate?
The canonical SMILES for methyl 2-ethyl-3-iodo-5-phenylimidazole-4-carboxylate is CCc1nc(-c2ccccc2)c(C(=O)OC)n1I.
What is the InChIKey of methyl 2-ethyl-3-iodo-5-phenylimidazole-4-carboxylate?
The InChIKey is GPILVYDGWCWGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN2O2/c1-3-10-15-11(9-7-5-4-6-8-9)12(16(10)14)13(17)18-2/h4-8H,3H2,1-2H3.
What are the key properties of methyl 2-ethyl-3-iodo-5-phenylimidazole-4-carboxylate?
methyl 2-ethyl-3-iodo-5-phenylimidazole-4-carboxylate has a molecular weight of 356.16 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-3-iodo-5-phenylimidazole-4-carboxylate is sourced from PubChem (CID 69328969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).