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

C13H9N3O5 — CID 70678511

IUPAC5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=C/C=C/c2ccc([N+](=O)[O-])cc2)C(=O)N1
InChIInChI=1S/C13H9N3O5/c17-11-10(12(18)15-13(19)14-11)3-1-2-8-4-6-9(7-5-8)16(20)21/h1-7H,(H2,14,15,17,18,19)/b2-1+
InChIKeyMLXVJXPSNYDYIR-OWOJBTEDSA-N
MW287.23 g/mol
LogP0.90
Rot. Bonds3

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

5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 70678511) has the molecular formula C13H9N3O5 and a molecular weight of 287.23 g/mol. Its IUPAC name is 5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
PubChem CID70678511
Molecular FormulaC13H9N3O5
Molecular Weight287.23 g/mol
Exact Mass287.05
IUPAC Name5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=C/C=C/c2ccc([N+](=O)[O-])cc2)C(=O)N1
InChIInChI=1S/C13H9N3O5/c17-11-10(12(18)15-13(19)14-11)3-1-2-8-4-6-9(7-5-8)16(20)21/h1-7H,(H2,14,15,17,18,19)/b2-1+
InChIKeyMLXVJXPSNYDYIR-OWOJBTEDSA-N
XLogP0.90
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione (CID 70678511) is 5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=C/C=C/c2ccc([N+](=O)[O-])cc2)C(=O)N1.
What is the InChIKey of 5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is MLXVJXPSNYDYIR-OWOJBTEDSA-N. The full InChI is InChI=1S/C13H9N3O5/c17-11-10(12(18)15-13(19)14-11)3-1-2-8-4-6-9(7-5-8)16(20)21/h1-7H,(H2,14,15,17,18,19)/b2-1+.
What are the key properties of 5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 287.23 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 70678511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).