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

C13H9ClN2O3 — CID 71509781

IUPAC5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=C/C=C/c2ccccc2Cl)C(=O)N1
InChIInChI=1S/C13H9ClN2O3/c14-10-7-2-1-4-8(10)5-3-6-9-11(17)15-13(19)16-12(9)18/h1-7H,(H2,15,16,17,18,19)/b5-3+
InChIKeyKKKGZTMYBRAUHW-HWKANZROSA-N
MW276.68 g/mol
LogP1.65
Rot. Bonds2

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

5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 71509781) has the molecular formula C13H9ClN2O3 and a molecular weight of 276.68 g/mol. Its IUPAC name is 5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
PubChem CID71509781
Molecular FormulaC13H9ClN2O3
Molecular Weight276.68 g/mol
Exact Mass276.03
IUPAC Name5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=C/C=C/c2ccccc2Cl)C(=O)N1
InChIInChI=1S/C13H9ClN2O3/c14-10-7-2-1-4-8(10)5-3-6-9-11(17)15-13(19)16-12(9)18/h1-7H,(H2,15,16,17,18,19)/b5-3+
InChIKeyKKKGZTMYBRAUHW-HWKANZROSA-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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Related Compounds

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1-chloro-2-[(1Z)-4-methylpenta-1,3-dienyl]benzene
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(5E)-5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
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5-[(E)-3-[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]prop-2-enylidene]-1,3-diazinane-2,4,6-trione
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5-[(E)-3-cyclopenta-1,3-dien-1-ylprop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 89063839
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CID 89412284
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CID 59685410
2-(2-chlorophenyl)ethenamine
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1-chloro-2-(2-phosphorosoethenyl)benzene
CID 175046650
1-chloro-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione (CID 71509781) is 5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=C/C=C/c2ccccc2Cl)C(=O)N1.
What is the InChIKey of 5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is KKKGZTMYBRAUHW-HWKANZROSA-N. The full InChI is InChI=1S/C13H9ClN2O3/c14-10-7-2-1-4-8(10)5-3-6-9-11(17)15-13(19)16-12(9)18/h1-7H,(H2,15,16,17,18,19)/b5-3+.
What are the key properties of 5-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
5-[(E)-3-(2-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-(2-chlorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 71509781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).