2-(4-fluoroanilino)-1-prop-2-enyl-4H-imidazol-3-ium-5-one

C12H13FN3O+ — CID 7391106

IUPAC2-(4-fluoroanilino)-1-prop-2-enyl-4H-imidazol-3-ium-5-one
SMILESC=CCN1C(=O)C[NH+]=C1Nc1ccc(F)cc1
InChIInChI=1S/C12H12FN3O/c1-2-7-16-11(17)8-14-12(16)15-10-5-3-9(13)4-6-10/h2-6H,1,7-8H2,(H,14,15)/p+1
InChIKeyITTHKCMNUKQCDP-UHFFFAOYSA-O
MW234.25 g/mol
LogP-0.30
Rot. Bonds3

About 2-(4-fluoroanilino)-1-prop-2-enyl-4H-imidazol-3-ium-5-one

2-(4-fluoroanilino)-1-prop-2-enyl-4H-imidazol-3-ium-5-one (PubChem CID 7391106) has the molecular formula C12H13FN3O+ and a molecular weight of 234.25 g/mol. Its IUPAC name is 2-(4-fluoroanilino)-1-prop-2-enyl-4H-imidazol-3-ium-5-one.

Molecular Properties

Compound Name2-(4-fluoroanilino)-1-prop-2-enyl-4H-imidazol-3-ium-5-one
PubChem CID7391106
Molecular FormulaC12H13FN3O+
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name2-(4-fluoroanilino)-1-prop-2-enyl-4H-imidazol-3-ium-5-one
SMILESC=CCN1C(=O)C[NH+]=C1Nc1ccc(F)cc1
InChIInChI=1S/C12H12FN3O/c1-2-7-16-11(17)8-14-12(16)15-10-5-3-9(13)4-6-10/h2-6H,1,7-8H2,(H,14,15)/p+1
InChIKeyITTHKCMNUKQCDP-UHFFFAOYSA-O
XLogP-0.30
TPSA46.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-fluoroanilino)-1-prop-2-enyl-4H-imidazol-3-ium-5-one 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-(4-fluoroanilino)-1-prop-2-enyl-4H-imidazol-3-ium-5-one?
The IUPAC name of 2-(4-fluoroanilino)-1-prop-2-enyl-4H-imidazol-3-ium-5-one (CID 7391106) is 2-(4-fluoroanilino)-1-prop-2-enyl-4H-imidazol-3-ium-5-one.
What is the SMILES notation for 2-(4-fluoroanilino)-1-prop-2-enyl-4H-imidazol-3-ium-5-one?
The canonical SMILES for 2-(4-fluoroanilino)-1-prop-2-enyl-4H-imidazol-3-ium-5-one is C=CCN1C(=O)C[NH+]=C1Nc1ccc(F)cc1.
What is the InChIKey of 2-(4-fluoroanilino)-1-prop-2-enyl-4H-imidazol-3-ium-5-one?
The InChIKey is ITTHKCMNUKQCDP-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H12FN3O/c1-2-7-16-11(17)8-14-12(16)15-10-5-3-9(13)4-6-10/h2-6H,1,7-8H2,(H,14,15)/p+1.
What are the key properties of 2-(4-fluoroanilino)-1-prop-2-enyl-4H-imidazol-3-ium-5-one?
2-(4-fluoroanilino)-1-prop-2-enyl-4H-imidazol-3-ium-5-one has a molecular weight of 234.25 g/mol, XLogP of -0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoroanilino)-1-prop-2-enyl-4H-imidazol-3-ium-5-one is sourced from PubChem (CID 7391106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).