1-tert-butyl-2-iodo-5-methylimidazole

C8H13IN2 — CID 146378417

IUPAC1-tert-butyl-2-iodo-5-methylimidazole
SMILESCc1cnc(I)n1C(C)(C)C
InChIInChI=1S/C8H13IN2/c1-6-5-10-7(9)11(6)8(2,3)4/h5H,1-4H3
InChIKeyNCMHWHXHBMYWBJ-UHFFFAOYSA-N
MW264.11 g/mol
LogP2.55
Rot. Bonds

About 1-tert-butyl-2-iodo-5-methylimidazole

1-tert-butyl-2-iodo-5-methylimidazole (PubChem CID 146378417) has the molecular formula C8H13IN2 and a molecular weight of 264.11 g/mol. Its IUPAC name is 1-tert-butyl-2-iodo-5-methylimidazole.

Molecular Properties

Compound Name1-tert-butyl-2-iodo-5-methylimidazole
PubChem CID146378417
Molecular FormulaC8H13IN2
Molecular Weight264.11 g/mol
Exact Mass264.01
IUPAC Name1-tert-butyl-2-iodo-5-methylimidazole
SMILESCc1cnc(I)n1C(C)(C)C
InChIInChI=1S/C8H13IN2/c1-6-5-10-7(9)11(6)8(2,3)4/h5H,1-4H3
InChIKeyNCMHWHXHBMYWBJ-UHFFFAOYSA-N
XLogP2.55
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.11
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-tert-butyl-2-iodo-5-methylimidazole?
The IUPAC name of 1-tert-butyl-2-iodo-5-methylimidazole (CID 146378417) is 1-tert-butyl-2-iodo-5-methylimidazole.
What is the SMILES notation for 1-tert-butyl-2-iodo-5-methylimidazole?
The canonical SMILES for 1-tert-butyl-2-iodo-5-methylimidazole is Cc1cnc(I)n1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-iodo-5-methylimidazole?
The InChIKey is NCMHWHXHBMYWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13IN2/c1-6-5-10-7(9)11(6)8(2,3)4/h5H,1-4H3.
What are the key properties of 1-tert-butyl-2-iodo-5-methylimidazole?
1-tert-butyl-2-iodo-5-methylimidazole has a molecular weight of 264.11 g/mol, XLogP of 2.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-iodo-5-methylimidazole is sourced from PubChem (CID 146378417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).