(5Z)-3-(4-aminophenyl)-5-ethylidene-2-methylimidazol-4-one

C12H13N3O — CID 11993977

IUPAC(5Z)-3-(4-aminophenyl)-5-ethylidene-2-methylimidazol-4-one
SMILESC/C=C1\N=C(C)N(c2ccc(N)cc2)C1=O
InChIInChI=1S/C12H13N3O/c1-3-11-12(16)15(8(2)14-11)10-6-4-9(13)5-7-10/h3-7H,13H2,1-2H3/b11-3-
InChIKeyXKCOEKXXPAJUOY-JYOAFUTRSA-N
MW215.26 g/mol
LogP1.94
Rot. Bonds1

About (5Z)-3-(4-aminophenyl)-5-ethylidene-2-methylimidazol-4-one

(5Z)-3-(4-aminophenyl)-5-ethylidene-2-methylimidazol-4-one (PubChem CID 11993977) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is (5Z)-3-(4-aminophenyl)-5-ethylidene-2-methylimidazol-4-one.

Molecular Properties

Compound Name(5Z)-3-(4-aminophenyl)-5-ethylidene-2-methylimidazol-4-one
PubChem CID11993977
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name(5Z)-3-(4-aminophenyl)-5-ethylidene-2-methylimidazol-4-one
SMILESC/C=C1\N=C(C)N(c2ccc(N)cc2)C1=O
InChIInChI=1S/C12H13N3O/c1-3-11-12(16)15(8(2)14-11)10-6-4-9(13)5-7-10/h3-7H,13H2,1-2H3/b11-3-
InChIKeyXKCOEKXXPAJUOY-JYOAFUTRSA-N
XLogP1.94
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5Z)-3-(4-aminophenyl)-5-ethylidene-2-methylimidazol-4-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 (5Z)-3-(4-aminophenyl)-5-ethylidene-2-methylimidazol-4-one?
The IUPAC name of (5Z)-3-(4-aminophenyl)-5-ethylidene-2-methylimidazol-4-one (CID 11993977) is (5Z)-3-(4-aminophenyl)-5-ethylidene-2-methylimidazol-4-one.
What is the SMILES notation for (5Z)-3-(4-aminophenyl)-5-ethylidene-2-methylimidazol-4-one?
The canonical SMILES for (5Z)-3-(4-aminophenyl)-5-ethylidene-2-methylimidazol-4-one is C/C=C1\N=C(C)N(c2ccc(N)cc2)C1=O.
What is the InChIKey of (5Z)-3-(4-aminophenyl)-5-ethylidene-2-methylimidazol-4-one?
The InChIKey is XKCOEKXXPAJUOY-JYOAFUTRSA-N. The full InChI is InChI=1S/C12H13N3O/c1-3-11-12(16)15(8(2)14-11)10-6-4-9(13)5-7-10/h3-7H,13H2,1-2H3/b11-3-.
What are the key properties of (5Z)-3-(4-aminophenyl)-5-ethylidene-2-methylimidazol-4-one?
(5Z)-3-(4-aminophenyl)-5-ethylidene-2-methylimidazol-4-one has a molecular weight of 215.26 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(4-aminophenyl)-5-ethylidene-2-methylimidazol-4-one is sourced from PubChem (CID 11993977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).