5-[(2E,4Z)-5-(2,4,6-trioxo-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione

C13H10N4O6 — CID 54602299

IUPAC5-[(2E,4Z)-5-(2,4,6-trioxo-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=C/C=C/C=C\C2C(=O)NC(=O)NC2=O)C(=O)N1
InChIInChI=1S/C13H10N4O6/c18-8-6(9(19)15-12(22)14-8)4-2-1-3-5-7-10(20)16-13(23)17-11(7)21/h1-6H,(H2,14,15,18,19,22)(H2,16,17,20,21,23)/b3-1+,4-2-
InChIKeyCTSQFCOACUPEPW-TZFCGSKZSA-N
MW318.25 g/mol
LogP-1.63
Rot. Bonds3

About 5-[(2E,4Z)-5-(2,4,6-trioxo-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione

5-[(2E,4Z)-5-(2,4,6-trioxo-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 54602299) has the molecular formula C13H10N4O6 and a molecular weight of 318.25 g/mol. Its IUPAC name is 5-[(2E,4Z)-5-(2,4,6-trioxo-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(2E,4Z)-5-(2,4,6-trioxo-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione
PubChem CID54602299
Molecular FormulaC13H10N4O6
Molecular Weight318.25 g/mol
Exact Mass318.06
IUPAC Name5-[(2E,4Z)-5-(2,4,6-trioxo-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=C/C=C/C=C\C2C(=O)NC(=O)NC2=O)C(=O)N1
InChIInChI=1S/C13H10N4O6/c18-8-6(9(19)15-12(22)14-8)4-2-1-3-5-7-10(20)16-13(23)17-11(7)21/h1-6H,(H2,14,15,18,19,22)(H2,16,17,20,21,23)/b3-1+,4-2-
InChIKeyCTSQFCOACUPEPW-TZFCGSKZSA-N
XLogP-1.63
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 5-1.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4Z)-5-(2,4,6-trioxo-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(2E,4Z)-5-(2,4,6-trioxo-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione (CID 54602299) is 5-[(2E,4Z)-5-(2,4,6-trioxo-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(2E,4Z)-5-(2,4,6-trioxo-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(2E,4Z)-5-(2,4,6-trioxo-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=C/C=C/C=C\C2C(=O)NC(=O)NC2=O)C(=O)N1.
What is the InChIKey of 5-[(2E,4Z)-5-(2,4,6-trioxo-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is CTSQFCOACUPEPW-TZFCGSKZSA-N. The full InChI is InChI=1S/C13H10N4O6/c18-8-6(9(19)15-12(22)14-8)4-2-1-3-5-7-10(20)16-13(23)17-11(7)21/h1-6H,(H2,14,15,18,19,22)(H2,16,17,20,21,23)/b3-1+,4-2-.
What are the key properties of 5-[(2E,4Z)-5-(2,4,6-trioxo-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione?
5-[(2E,4Z)-5-(2,4,6-trioxo-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 318.25 g/mol, XLogP of -1.63, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,4Z)-5-(2,4,6-trioxo-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 54602299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).