5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

C14H12N2O4 — CID 767276

IUPAC5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(/C=C/C=C2C(=O)NC(=O)NC2=O)cc1
InChIInChI=1S/C14H12N2O4/c1-20-10-7-5-9(6-8-10)3-2-4-11-12(17)15-14(19)16-13(11)18/h2-8H,1H3,(H2,15,16,17,18,19)/b3-2+
InChIKeyIXYLVJHFJKDHRM-NSCUHMNNSA-N
MW272.26 g/mol
LogP1.00
Rot. Bonds3

About 5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 767276) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
PubChem CID767276
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(/C=C/C=C2C(=O)NC(=O)NC2=O)cc1
InChIInChI=1S/C14H12N2O4/c1-20-10-7-5-9(6-8-10)3-2-4-11-12(17)15-14(19)16-13(11)18/h2-8H,1H3,(H2,15,16,17,18,19)/b3-2+
InChIKeyIXYLVJHFJKDHRM-NSCUHMNNSA-N
XLogP1.00
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-(4-Methoxybenzylidene)barbituric acid
CID 39492
5-(1,3-Benzodioxol-5-ylmethylene)pyrimidine-2,4,6(1h,3h,5h)-trione
CID 258209
5-((3,4-Dimethoxyphenyl)methylidene)-4,6-dihydroxypyrimidine-2(5H)-thione
CID 727451
Mls000736959
CID 5285333
5-(4-Hydroxy-benzylidene)-pyrimidine-2,4,6-trione
CID 5292673
5-{[4-(benzyloxy)phenyl]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2851123
5-(4-methoxy-3-methylbenzylidene)-1-methyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 900247
(E)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 840199
1-(4-methoxybenzyl)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 659278
5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5874667
5-[[4-(4-Cyclohexylbutoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 145432862
5-(3,4,5-Trimethoxybenzylidene)barbituric acid
CID 370318

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione (CID 767276) is 5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione is COc1ccc(/C=C/C=C2C(=O)NC(=O)NC2=O)cc1.
What is the InChIKey of 5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is IXYLVJHFJKDHRM-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H12N2O4/c1-20-10-7-5-9(6-8-10)3-2-4-11-12(17)15-14(19)16-13(11)18/h2-8H,1H3,(H2,15,16,17,18,19)/b3-2+.
What are the key properties of 5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 272.26 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 767276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).