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

C13H10N2O3 — CID 727420

IUPAC5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=C/C=C/c2ccccc2)C(=O)N1
InChIInChI=1S/C13H10N2O3/c16-11-10(12(17)15-13(18)14-11)8-4-7-9-5-2-1-3-6-9/h1-8H,(H2,14,15,16,17,18)/b7-4+
InChIKeyCRQHPZFBGAKYRX-QPJJXVBHSA-N
MW242.23 g/mol
LogP0.99
Rot. Bonds2

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

5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 727420) has the molecular formula C13H10N2O3 and a molecular weight of 242.23 g/mol. Its IUPAC name is 5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione
PubChem CID727420
Molecular FormulaC13H10N2O3
Molecular Weight242.23 g/mol
Exact Mass242.07
IUPAC Name5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=C/C=C/c2ccccc2)C(=O)N1
InChIInChI=1S/C13H10N2O3/c16-11-10(12(17)15-13(18)14-11)8-4-7-9-5-2-1-3-6-9/h1-8H,(H2,14,15,16,17,18)/b7-4+
InChIKeyCRQHPZFBGAKYRX-QPJJXVBHSA-N
XLogP0.99
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.99
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

5-(4-Chloro-benzylidene)-pyrimidine-2,4,6-trione
CID 338258
5-Benzyl-1,3-diazinane-2,4,6-trione
CID 260790
5-Benzylidenebarbituric acid
CID 241129
5-Benzylidene-2-thioxodihydropyrimidine-4,6(1h,5h)-dione
CID 708284
1-allyl-5-(3-phenyl-2-propen-1-ylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2293360
5-[(4-Methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 367142
5-[(4-Fluorophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 367144
5-[(4-Fluorophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 676832
1,3-Dimethyl-5-(3-phenyl-allylidene)-pyrimidine-2,4,6-trione
CID 678009
1,3-Dimethyl-5-(phenylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2784955
5-(3-Bromo-benzylidene)-pyrimidine-2,4,6-trione
CID 262404
1-methyl-5-(4-methylbenzylidene)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 877881

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione (CID 727420) is 5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=C/C=C/c2ccccc2)C(=O)N1.
What is the InChIKey of 5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is CRQHPZFBGAKYRX-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H10N2O3/c16-11-10(12(17)15-13(18)14-11)8-4-7-9-5-2-1-3-6-9/h1-8H,(H2,14,15,16,17,18)/b7-4+.
What are the key properties of 5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione?
5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 242.23 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 727420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).