(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]imidazolidine-2,4-dione

C13H12N2O5 — CID 896566

IUPAC(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]imidazolidine-2,4-dione
SMILESCCOc1cc2c(cc1/C=C1/NC(=O)NC1=O)OCO2
InChIInChI=1S/C13H12N2O5/c1-2-18-9-5-11-10(19-6-20-11)4-7(9)3-8-12(16)15-13(17)14-8/h3-5H,2,6H2,1H3,(H2,14,15,16,17)/b8-3+
InChIKeyRYIPKAFCFUVNEQ-FPYGCLRLSA-N
MW276.25 g/mol
LogP0.99
Rot. Bonds3

About (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]imidazolidine-2,4-dione

(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]imidazolidine-2,4-dione (PubChem CID 896566) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]imidazolidine-2,4-dione
PubChem CID896566
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]imidazolidine-2,4-dione
SMILESCCOc1cc2c(cc1/C=C1/NC(=O)NC1=O)OCO2
InChIInChI=1S/C13H12N2O5/c1-2-18-9-5-11-10(19-6-20-11)4-7(9)3-8-12(16)15-13(17)14-8/h3-5H,2,6H2,1H3,(H2,14,15,16,17)/b8-3+
InChIKeyRYIPKAFCFUVNEQ-FPYGCLRLSA-N
XLogP0.99
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21214148
(5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 697114
3-(3-chlorophenyl)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]imidazolidine-2,4-dione
CID 3414014
(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126255727
(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126396207
4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3595366
(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 46499606
(5Z)-1-(3,4-dimethylphenyl)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126104208
6-ethoxy-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde
CID 135381089
(5E)-2-(3,4-dichlorophenyl)imino-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
CID 137173256
2-[(4E)-4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126254362
(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126095404

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]imidazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]imidazolidine-2,4-dione (CID 896566) is (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]imidazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]imidazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]imidazolidine-2,4-dione is CCOc1cc2c(cc1/C=C1/NC(=O)NC1=O)OCO2.
What is the InChIKey of (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]imidazolidine-2,4-dione?
The InChIKey is RYIPKAFCFUVNEQ-FPYGCLRLSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-2-18-9-5-11-10(19-6-20-11)4-7(9)3-8-12(16)15-13(17)14-8/h3-5H,2,6H2,1H3,(H2,14,15,16,17)/b8-3+.
What are the key properties of (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]imidazolidine-2,4-dione?
(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]imidazolidine-2,4-dione has a molecular weight of 276.25 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 896566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).