1,3-dimethylimidazol-1-ium acetate

C7H12N2O2 — CID 87103605

IUPAC1,3-dimethylimidazol-1-ium acetate
SMILESCC(=O)[O-].Cn1cc[n+](C)c1
InChIInChI=1S/C5H9N2.C2H4O2/c1-6-3-4-7(2)5-6;1-2(3)4/h3-5H,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyZQUXGQXJZVCUDD-UHFFFAOYSA-M
MW156.18 g/mol
LogP-1.39
Rot. Bonds

About 1,3-dimethylimidazol-1-ium acetate

1,3-dimethylimidazol-1-ium acetate (PubChem CID 87103605) has the molecular formula C7H12N2O2 and a molecular weight of 156.18 g/mol. Its IUPAC name is 1,3-dimethylimidazol-1-ium acetate.

Molecular Properties

Compound Name1,3-dimethylimidazol-1-ium acetate
PubChem CID87103605
Molecular FormulaC7H12N2O2
Molecular Weight156.18 g/mol
Exact Mass156.09
IUPAC Name1,3-dimethylimidazol-1-ium acetate
SMILESCC(=O)[O-].Cn1cc[n+](C)c1
InChIInChI=1S/C5H9N2.C2H4O2/c1-6-3-4-7(2)5-6;1-2(3)4/h3-5H,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyZQUXGQXJZVCUDD-UHFFFAOYSA-M
XLogP-1.39
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 5-1.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,3-dimethylimidazol-1-ium acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylimidazol-1-ium acetate?
The IUPAC name of 1,3-dimethylimidazol-1-ium acetate (CID 87103605) is 1,3-dimethylimidazol-1-ium acetate.
What is the SMILES notation for 1,3-dimethylimidazol-1-ium acetate?
The canonical SMILES for 1,3-dimethylimidazol-1-ium acetate is CC(=O)[O-].Cn1cc[n+](C)c1.
What is the InChIKey of 1,3-dimethylimidazol-1-ium acetate?
The InChIKey is ZQUXGQXJZVCUDD-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H9N2.C2H4O2/c1-6-3-4-7(2)5-6;1-2(3)4/h3-5H,1-2H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 1,3-dimethylimidazol-1-ium acetate?
1,3-dimethylimidazol-1-ium acetate has a molecular weight of 156.18 g/mol, XLogP of -1.39, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylimidazol-1-ium acetate is sourced from PubChem (CID 87103605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).