(4Z)-2-amino-4-(1,3-benzodioxol-5-ylmethylidene)-1H-imidazol-5-one

C11H9N3O3 — CID 166823787

IUPAC(4Z)-2-amino-4-(1,3-benzodioxol-5-ylmethylidene)-1H-imidazol-5-one
SMILESNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIInChI=1S/C11H9N3O3/c12-11-13-7(10(15)14-11)3-6-1-2-8-9(4-6)17-5-16-8/h1-4H,5H2,(H3,12,13,14,15)/b7-3-
InChIKeyWKYMGORXOQPTTO-CLTKARDFSA-N
MW231.21 g/mol
LogP0.20
Rot. Bonds1

About (4Z)-2-amino-4-(1,3-benzodioxol-5-ylmethylidene)-1H-imidazol-5-one

(4Z)-2-amino-4-(1,3-benzodioxol-5-ylmethylidene)-1H-imidazol-5-one (PubChem CID 166823787) has the molecular formula C11H9N3O3 and a molecular weight of 231.21 g/mol. Its IUPAC name is (4Z)-2-amino-4-(1,3-benzodioxol-5-ylmethylidene)-1H-imidazol-5-one.

Molecular Properties

Compound Name(4Z)-2-amino-4-(1,3-benzodioxol-5-ylmethylidene)-1H-imidazol-5-one
PubChem CID166823787
Molecular FormulaC11H9N3O3
Molecular Weight231.21 g/mol
Exact Mass231.06
IUPAC Name(4Z)-2-amino-4-(1,3-benzodioxol-5-ylmethylidene)-1H-imidazol-5-one
SMILESNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIInChI=1S/C11H9N3O3/c12-11-13-7(10(15)14-11)3-6-1-2-8-9(4-6)17-5-16-8/h1-4H,5H2,(H3,12,13,14,15)/b7-3-
InChIKeyWKYMGORXOQPTTO-CLTKARDFSA-N
XLogP0.20
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4Z)-2-amino-4-(1,3-benzodioxol-5-ylmethylidene)-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

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-amino-4-(1,3-benzodioxol-5-ylmethylidene)-1H-imidazol-5-one?
The IUPAC name of (4Z)-2-amino-4-(1,3-benzodioxol-5-ylmethylidene)-1H-imidazol-5-one (CID 166823787) is (4Z)-2-amino-4-(1,3-benzodioxol-5-ylmethylidene)-1H-imidazol-5-one.
What is the SMILES notation for (4Z)-2-amino-4-(1,3-benzodioxol-5-ylmethylidene)-1H-imidazol-5-one?
The canonical SMILES for (4Z)-2-amino-4-(1,3-benzodioxol-5-ylmethylidene)-1H-imidazol-5-one is NC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1.
What is the InChIKey of (4Z)-2-amino-4-(1,3-benzodioxol-5-ylmethylidene)-1H-imidazol-5-one?
The InChIKey is WKYMGORXOQPTTO-CLTKARDFSA-N. The full InChI is InChI=1S/C11H9N3O3/c12-11-13-7(10(15)14-11)3-6-1-2-8-9(4-6)17-5-16-8/h1-4H,5H2,(H3,12,13,14,15)/b7-3-.
What are the key properties of (4Z)-2-amino-4-(1,3-benzodioxol-5-ylmethylidene)-1H-imidazol-5-one?
(4Z)-2-amino-4-(1,3-benzodioxol-5-ylmethylidene)-1H-imidazol-5-one has a molecular weight of 231.21 g/mol, XLogP of 0.20, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-amino-4-(1,3-benzodioxol-5-ylmethylidene)-1H-imidazol-5-one is sourced from PubChem (CID 166823787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).