2-(1-ethyl-1-hydroxy-2-methyl-4,5-dihydroimidazol-1-ium-4-yl)acetate

C8H14N2O3 — CID 172760760

IUPAC2-(1-ethyl-1-hydroxy-2-methyl-4,5-dihydroimidazol-1-ium-4-yl)acetate
SMILESCC[N+]1(O)CC(CC(=O)[O-])N=C1C
InChIInChI=1S/C8H14N2O3/c1-3-10(13)5-7(4-8(11)12)9-6(10)2/h7,13H,3-5H2,1-2H3
InChIKeyLQPYHZAHDMHZBV-UHFFFAOYSA-N
MW186.21 g/mol
LogP-0.85
Rot. Bonds3

About 2-(1-ethyl-1-hydroxy-2-methyl-4,5-dihydroimidazol-1-ium-4-yl)acetate

2-(1-ethyl-1-hydroxy-2-methyl-4,5-dihydroimidazol-1-ium-4-yl)acetate (PubChem CID 172760760) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-(1-ethyl-1-hydroxy-2-methyl-4,5-dihydroimidazol-1-ium-4-yl)acetate.

Molecular Properties

Compound Name2-(1-ethyl-1-hydroxy-2-methyl-4,5-dihydroimidazol-1-ium-4-yl)acetate
PubChem CID172760760
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Name2-(1-ethyl-1-hydroxy-2-methyl-4,5-dihydroimidazol-1-ium-4-yl)acetate
SMILESCC[N+]1(O)CC(CC(=O)[O-])N=C1C
InChIInChI=1S/C8H14N2O3/c1-3-10(13)5-7(4-8(11)12)9-6(10)2/h7,13H,3-5H2,1-2H3
InChIKeyLQPYHZAHDMHZBV-UHFFFAOYSA-N
XLogP-0.85
TPSA72.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-(1-ethyl-1-hydroxy-2-methyl-4,5-dihydroimidazol-1-ium-4-yl)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 2-(1-ethyl-1-hydroxy-2-methyl-4,5-dihydroimidazol-1-ium-4-yl)acetate?
The IUPAC name of 2-(1-ethyl-1-hydroxy-2-methyl-4,5-dihydroimidazol-1-ium-4-yl)acetate (CID 172760760) is 2-(1-ethyl-1-hydroxy-2-methyl-4,5-dihydroimidazol-1-ium-4-yl)acetate.
What is the SMILES notation for 2-(1-ethyl-1-hydroxy-2-methyl-4,5-dihydroimidazol-1-ium-4-yl)acetate?
The canonical SMILES for 2-(1-ethyl-1-hydroxy-2-methyl-4,5-dihydroimidazol-1-ium-4-yl)acetate is CC[N+]1(O)CC(CC(=O)[O-])N=C1C.
What is the InChIKey of 2-(1-ethyl-1-hydroxy-2-methyl-4,5-dihydroimidazol-1-ium-4-yl)acetate?
The InChIKey is LQPYHZAHDMHZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3/c1-3-10(13)5-7(4-8(11)12)9-6(10)2/h7,13H,3-5H2,1-2H3.
What are the key properties of 2-(1-ethyl-1-hydroxy-2-methyl-4,5-dihydroimidazol-1-ium-4-yl)acetate?
2-(1-ethyl-1-hydroxy-2-methyl-4,5-dihydroimidazol-1-ium-4-yl)acetate has a molecular weight of 186.21 g/mol, XLogP of -0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-1-hydroxy-2-methyl-4,5-dihydroimidazol-1-ium-4-yl)acetate is sourced from PubChem (CID 172760760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).