(1-ethyl-3-methylimidazol-3-ium-2-yl) benzoate

C13H15N2O2+ — CID 90697261

IUPAC(1-ethyl-3-methylimidazol-3-ium-2-yl) benzoate
SMILESCCn1cc[n+](C)c1OC(=O)c1ccccc1
InChIInChI=1S/C13H15N2O2/c1-3-15-10-9-14(2)13(15)17-12(16)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3/q+1
InChIKeyUJKWPGSSEJEELI-UHFFFAOYSA-N
MW231.28 g/mol
LogP1.55
Rot. Bonds3

About (1-ethyl-3-methylimidazol-3-ium-2-yl) benzoate

(1-ethyl-3-methylimidazol-3-ium-2-yl) benzoate (PubChem CID 90697261) has the molecular formula C13H15N2O2+ and a molecular weight of 231.28 g/mol. Its IUPAC name is (1-ethyl-3-methylimidazol-3-ium-2-yl) benzoate.

Molecular Properties

Compound Name(1-ethyl-3-methylimidazol-3-ium-2-yl) benzoate
PubChem CID90697261
Molecular FormulaC13H15N2O2+
Molecular Weight231.28 g/mol
Exact Mass231.11
IUPAC Name(1-ethyl-3-methylimidazol-3-ium-2-yl) benzoate
SMILESCCn1cc[n+](C)c1OC(=O)c1ccccc1
InChIInChI=1S/C13H15N2O2/c1-3-15-10-9-14(2)13(15)17-12(16)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3/q+1
InChIKeyUJKWPGSSEJEELI-UHFFFAOYSA-N
XLogP1.55
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1-ethyl-3-methylimidazol-3-ium-2-yl) benzoate 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-ethyl-3-methylimidazol-3-ium-2-yl) benzoate?
The IUPAC name of (1-ethyl-3-methylimidazol-3-ium-2-yl) benzoate (CID 90697261) is (1-ethyl-3-methylimidazol-3-ium-2-yl) benzoate.
What is the SMILES notation for (1-ethyl-3-methylimidazol-3-ium-2-yl) benzoate?
The canonical SMILES for (1-ethyl-3-methylimidazol-3-ium-2-yl) benzoate is CCn1cc[n+](C)c1OC(=O)c1ccccc1.
What is the InChIKey of (1-ethyl-3-methylimidazol-3-ium-2-yl) benzoate?
The InChIKey is UJKWPGSSEJEELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N2O2/c1-3-15-10-9-14(2)13(15)17-12(16)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3/q+1.
What are the key properties of (1-ethyl-3-methylimidazol-3-ium-2-yl) benzoate?
(1-ethyl-3-methylimidazol-3-ium-2-yl) benzoate has a molecular weight of 231.28 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-3-methylimidazol-3-ium-2-yl) benzoate is sourced from PubChem (CID 90697261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).