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

C13H9ClN2O3 — CID 70678512

IUPAC5-[(E)-3-(4-chlorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=C/C=C/c2ccc(Cl)cc2)C(=O)N1
InChIInChI=1S/C13H9ClN2O3/c14-9-6-4-8(5-7-9)2-1-3-10-11(17)15-13(19)16-12(10)18/h1-7H,(H2,15,16,17,18,19)/b2-1+
InChIKeyVZFCGPHNJJHGTD-OWOJBTEDSA-N
MW276.68 g/mol
LogP1.65
Rot. Bonds2

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

5-[(E)-3-(4-chlorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 70678512) has the molecular formula C13H9ClN2O3 and a molecular weight of 276.68 g/mol. Its IUPAC name is 5-[(E)-3-(4-chlorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(E)-3-(4-chlorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
PubChem CID70678512
Molecular FormulaC13H9ClN2O3
Molecular Weight276.68 g/mol
Exact Mass276.03
IUPAC Name5-[(E)-3-(4-chlorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=C/C=C/c2ccc(Cl)cc2)C(=O)N1
InChIInChI=1S/C13H9ClN2O3/c14-9-6-4-8(5-7-9)2-1-3-10-11(17)15-13(19)16-12(10)18/h1-7H,(H2,15,16,17,18,19)/b2-1+
InChIKeyVZFCGPHNJJHGTD-OWOJBTEDSA-N
XLogP1.65
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.68
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(4-chlorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(E)-3-(4-chlorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione (CID 70678512) is 5-[(E)-3-(4-chlorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(E)-3-(4-chlorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(E)-3-(4-chlorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=C/C=C/c2ccc(Cl)cc2)C(=O)N1.
What is the InChIKey of 5-[(E)-3-(4-chlorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is VZFCGPHNJJHGTD-OWOJBTEDSA-N. The full InChI is InChI=1S/C13H9ClN2O3/c14-9-6-4-8(5-7-9)2-1-3-10-11(17)15-13(19)16-12(10)18/h1-7H,(H2,15,16,17,18,19)/b2-1+.
What are the key properties of 5-[(E)-3-(4-chlorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
5-[(E)-3-(4-chlorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 276.68 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(4-chlorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 70678512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).