3-(2-methyl-1-oxido-4-phenylimidazol-1-ium-2-yl)propanoic acid

C13H14N2O3 — CID 4312240

IUPAC3-(2-methyl-1-oxido-4-phenylimidazol-1-ium-2-yl)propanoic acid
SMILESCC1(CCC(=O)O)N=C(c2ccccc2)C=[N+]1[O-]
InChIInChI=1S/C13H14N2O3/c1-13(8-7-12(16)17)14-11(9-15(13)18)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,16,17)
InChIKeyZNEMERUQJJWOOO-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.65
Rot. Bonds4

About 3-(2-methyl-1-oxido-4-phenylimidazol-1-ium-2-yl)propanoic acid

3-(2-methyl-1-oxido-4-phenylimidazol-1-ium-2-yl)propanoic acid (PubChem CID 4312240) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-(2-methyl-1-oxido-4-phenylimidazol-1-ium-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-methyl-1-oxido-4-phenylimidazol-1-ium-2-yl)propanoic acid
PubChem CID4312240
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name3-(2-methyl-1-oxido-4-phenylimidazol-1-ium-2-yl)propanoic acid
SMILESCC1(CCC(=O)O)N=C(c2ccccc2)C=[N+]1[O-]
InChIInChI=1S/C13H14N2O3/c1-13(8-7-12(16)17)14-11(9-15(13)18)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,16,17)
InChIKeyZNEMERUQJJWOOO-UHFFFAOYSA-N
XLogP1.65
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-methyl-1-oxido-4-phenylimidazol-1-ium-2-yl)propanoic acid 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 3-(2-methyl-1-oxido-4-phenylimidazol-1-ium-2-yl)propanoic acid?
The IUPAC name of 3-(2-methyl-1-oxido-4-phenylimidazol-1-ium-2-yl)propanoic acid (CID 4312240) is 3-(2-methyl-1-oxido-4-phenylimidazol-1-ium-2-yl)propanoic acid.
What is the SMILES notation for 3-(2-methyl-1-oxido-4-phenylimidazol-1-ium-2-yl)propanoic acid?
The canonical SMILES for 3-(2-methyl-1-oxido-4-phenylimidazol-1-ium-2-yl)propanoic acid is CC1(CCC(=O)O)N=C(c2ccccc2)C=[N+]1[O-].
What is the InChIKey of 3-(2-methyl-1-oxido-4-phenylimidazol-1-ium-2-yl)propanoic acid?
The InChIKey is ZNEMERUQJJWOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-13(8-7-12(16)17)14-11(9-15(13)18)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,16,17).
What are the key properties of 3-(2-methyl-1-oxido-4-phenylimidazol-1-ium-2-yl)propanoic acid?
3-(2-methyl-1-oxido-4-phenylimidazol-1-ium-2-yl)propanoic acid has a molecular weight of 246.27 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1-oxido-4-phenylimidazol-1-ium-2-yl)propanoic acid is sourced from PubChem (CID 4312240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).