2-iodo-1,3-dimethylimidazol-1-ium

C5H8IN2+ — CID 12009773

IUPAC2-iodo-1,3-dimethylimidazol-1-ium
SMILESCn1cc[n+](C)c1I
InChIInChI=1S/C5H8IN2/c1-7-3-4-8(2)5(7)6/h3-4H,1-2H3/q+1
InChIKeyMGRIYEROULYODG-UHFFFAOYSA-N
MW223.04 g/mol
LogP0.45
Rot. Bonds

About 2-iodo-1,3-dimethylimidazol-1-ium

2-iodo-1,3-dimethylimidazol-1-ium (PubChem CID 12009773) has the molecular formula C5H8IN2+ and a molecular weight of 223.04 g/mol. Its IUPAC name is 2-iodo-1,3-dimethylimidazol-1-ium.

Molecular Properties

Compound Name2-iodo-1,3-dimethylimidazol-1-ium
PubChem CID12009773
Molecular FormulaC5H8IN2+
Molecular Weight223.04 g/mol
Exact Mass222.97
IUPAC Name2-iodo-1,3-dimethylimidazol-1-ium
SMILESCn1cc[n+](C)c1I
InChIInChI=1S/C5H8IN2/c1-7-3-4-8(2)5(7)6/h3-4H,1-2H3/q+1
InChIKeyMGRIYEROULYODG-UHFFFAOYSA-N
XLogP0.45
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.04
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-1,3-dimethylimidazol-1-ium?
The IUPAC name of 2-iodo-1,3-dimethylimidazol-1-ium (CID 12009773) is 2-iodo-1,3-dimethylimidazol-1-ium.
What is the SMILES notation for 2-iodo-1,3-dimethylimidazol-1-ium?
The canonical SMILES for 2-iodo-1,3-dimethylimidazol-1-ium is Cn1cc[n+](C)c1I.
What is the InChIKey of 2-iodo-1,3-dimethylimidazol-1-ium?
The InChIKey is MGRIYEROULYODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8IN2/c1-7-3-4-8(2)5(7)6/h3-4H,1-2H3/q+1.
What are the key properties of 2-iodo-1,3-dimethylimidazol-1-ium?
2-iodo-1,3-dimethylimidazol-1-ium has a molecular weight of 223.04 g/mol, XLogP of 0.45, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1,3-dimethylimidazol-1-ium is sourced from PubChem (CID 12009773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).