(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'}

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Related Compounds

Leucettamine B
CID 10037501
((5Z)5-(1,3-benzodioxol-5-yl)methylene-2-phenylamino-3,5-dihydro-4H-imidazol-4-one)
CID 135398522
5-Piperonylidene-2-thiohydantoin
CID 745583
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-methyliminoimidazolidin-4-one
CID 136486945
(5z)-5-(1,3-Benzodioxol-5-Ylmethylidene)-3-Methyl-2-(Propan-2-Ylamino)imidazol-4-One
CID 136086893
5-(1,3-benzodioxol-5-ylmethylene)-2-(2,6-dimethylmorpholino)-3,5-dihydro-4H-imidazol-4-one
CID 135472876
(Z)-5-(benzo[d][1,3]dioxol-4-ylmethylene)imidazolidine-2,4-dione
CID 12807269
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-ethylsulfanyl-3-methylimidazol-4-one
CID 44138246
(5Z)-5-(1,3-Benzodioxol-5-ylmethylene)-3,5-dihydro-3-methyl-2-(propylamino)-4H-imidazol-4-one
CID 136026138
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-ethyliminoimidazolidin-4-one
CID 136033544
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-ethylsulfanyl-1H-imidazol-5-one
CID 136132534
(5Z)-5-((3,4-Dimethoxyphenyl)methylene)-2,4-imidazolidinedione
CID 2189796

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).