2-amino-4-(2-oxo-4-phenylbut-3-enylidene)-1H-imidazol-5-one

C13H11N3O2 — CID 135498276

IUPAC2-amino-4-(2-oxo-4-phenylbut-3-enylidene)-1H-imidazol-5-one
SMILESNC1=NC(=CC(=O)C=Cc2ccccc2)C(=O)N1
InChIInChI=1S/C13H11N3O2/c14-13-15-11(12(18)16-13)8-10(17)7-6-9-4-2-1-3-5-9/h1-8H,(H3,14,15,16,18)
InChIKeyHZHKCEYKQDIFCU-UHFFFAOYSA-N
MW241.25 g/mol
LogP0.60
Rot. Bonds3

About 2-amino-4-(2-oxo-4-phenylbut-3-enylidene)-1H-imidazol-5-one

2-amino-4-(2-oxo-4-phenylbut-3-enylidene)-1H-imidazol-5-one (PubChem CID 135498276) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-amino-4-(2-oxo-4-phenylbut-3-enylidene)-1H-imidazol-5-one.

Molecular Properties

Compound Name2-amino-4-(2-oxo-4-phenylbut-3-enylidene)-1H-imidazol-5-one
PubChem CID135498276
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Name2-amino-4-(2-oxo-4-phenylbut-3-enylidene)-1H-imidazol-5-one
SMILESNC1=NC(=CC(=O)C=Cc2ccccc2)C(=O)N1
InChIInChI=1S/C13H11N3O2/c14-13-15-11(12(18)16-13)8-10(17)7-6-9-4-2-1-3-5-9/h1-8H,(H3,14,15,16,18)
InChIKeyHZHKCEYKQDIFCU-UHFFFAOYSA-N
XLogP0.60
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-amino-4-(2-oxo-4-phenylbut-3-enylidene)-1H-imidazol-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

Related Compounds

(4Z)-4-[(E)-2-oxo-4-phenylbut-3-enylidene]azetidin-2-one
CID 11830779
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
carbanide;bis((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);palladium(2+)
CID 161273372
azane;1,5-diphenylpenta-1,4-dien-3-one
CID 172776077
(1Z,4Z)-1,5-diphenylpenta-1,4-dien-3-one;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;palladium
CID 154825040
1,5-diphenylpenta-1,4-dien-3-one;hydrochloride
CID 70139846
tris((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);bis(palladium)
CID 140752753
cesium;carbonic acid;tris(1,5-diphenylpenta-1,4-dien-3-one);hydride;bis(palladium)
CID 174910906
(4E)-1,5-diphenylpenta-1,4-dien-3-one;propan-2-one
CID 158678637
(1Z,4E)-1-hydroxy-5-phenylpenta-1,4-dien-3-one
CID 12748773
(2E,5E)-4-oxo-6-phenylhexa-2,5-dienoic acid
CID 14270149
(1E,4Z,6E)-5-hydroxy-1,7-diphenylhepta-1,4,6-trien-3-one
CID 6474898

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-oxo-4-phenylbut-3-enylidene)-1H-imidazol-5-one?
The IUPAC name of 2-amino-4-(2-oxo-4-phenylbut-3-enylidene)-1H-imidazol-5-one (CID 135498276) is 2-amino-4-(2-oxo-4-phenylbut-3-enylidene)-1H-imidazol-5-one.
What is the SMILES notation for 2-amino-4-(2-oxo-4-phenylbut-3-enylidene)-1H-imidazol-5-one?
The canonical SMILES for 2-amino-4-(2-oxo-4-phenylbut-3-enylidene)-1H-imidazol-5-one is NC1=NC(=CC(=O)C=Cc2ccccc2)C(=O)N1.
What is the InChIKey of 2-amino-4-(2-oxo-4-phenylbut-3-enylidene)-1H-imidazol-5-one?
The InChIKey is HZHKCEYKQDIFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2/c14-13-15-11(12(18)16-13)8-10(17)7-6-9-4-2-1-3-5-9/h1-8H,(H3,14,15,16,18).
What are the key properties of 2-amino-4-(2-oxo-4-phenylbut-3-enylidene)-1H-imidazol-5-one?
2-amino-4-(2-oxo-4-phenylbut-3-enylidene)-1H-imidazol-5-one has a molecular weight of 241.25 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-oxo-4-phenylbut-3-enylidene)-1H-imidazol-5-one is sourced from PubChem (CID 135498276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).