methyl 2,4,5-trimethylimidazole-1-carboxylate;molecular iodine

C8H12I2N2O2 — CID 161395300

IUPACmethyl 2,4,5-trimethylimidazole-1-carboxylate;molecular iodine
SMILESCOC(=O)n1c(C)nc(C)c1C.II
InChIInChI=1S/C8H12N2O2.I2/c1-5-6(2)10(7(3)9-5)8(11)12-4;1-2/h1-4H3;
InChIKeyVTNCLECZKNXIHC-UHFFFAOYSA-N
MW422.00 g/mol
LogP3.19
Rot. Bonds

About methyl 2,4,5-trimethylimidazole-1-carboxylate;molecular iodine

methyl 2,4,5-trimethylimidazole-1-carboxylate;molecular iodine (PubChem CID 161395300) has the molecular formula C8H12I2N2O2 and a molecular weight of 422.00 g/mol. Its IUPAC name is methyl 2,4,5-trimethylimidazole-1-carboxylate;molecular iodine.

Molecular Properties

Compound Namemethyl 2,4,5-trimethylimidazole-1-carboxylate;molecular iodine
PubChem CID161395300
Molecular FormulaC8H12I2N2O2
Molecular Weight422.00 g/mol
Exact Mass421.90
IUPAC Namemethyl 2,4,5-trimethylimidazole-1-carboxylate;molecular iodine
SMILESCOC(=O)n1c(C)nc(C)c1C.II
InChIInChI=1S/C8H12N2O2.I2/c1-5-6(2)10(7(3)9-5)8(11)12-4;1-2/h1-4H3;
InChIKeyVTNCLECZKNXIHC-UHFFFAOYSA-N
XLogP3.19
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.00
LogP ≤ 53.19
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 2,4,5-trimethylimidazole-1-carboxylate;molecular iodine?
The IUPAC name of methyl 2,4,5-trimethylimidazole-1-carboxylate;molecular iodine (CID 161395300) is methyl 2,4,5-trimethylimidazole-1-carboxylate;molecular iodine.
What is the SMILES notation for methyl 2,4,5-trimethylimidazole-1-carboxylate;molecular iodine?
The canonical SMILES for methyl 2,4,5-trimethylimidazole-1-carboxylate;molecular iodine is COC(=O)n1c(C)nc(C)c1C.II.
What is the InChIKey of methyl 2,4,5-trimethylimidazole-1-carboxylate;molecular iodine?
The InChIKey is VTNCLECZKNXIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2.I2/c1-5-6(2)10(7(3)9-5)8(11)12-4;1-2/h1-4H3;.
What are the key properties of methyl 2,4,5-trimethylimidazole-1-carboxylate;molecular iodine?
methyl 2,4,5-trimethylimidazole-1-carboxylate;molecular iodine has a molecular weight of 422.00 g/mol, XLogP of 3.19, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4,5-trimethylimidazole-1-carboxylate;molecular iodine is sourced from PubChem (CID 161395300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).