5-[[3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methylidene]-1,3-diazinane-2,4,6-trione

C16H10N4O6 — CID 2749374

IUPAC5-[[3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2cccc(C=C3C(=O)NC(=O)NC3=O)c2)C(=O)N1
InChIInChI=1S/C16H10N4O6/c21-11-9(12(22)18-15(25)17-11)5-7-2-1-3-8(4-7)6-10-13(23)19-16(26)20-14(10)24/h1-6H,(H2,17,18,21,22,25)(H2,19,20,23,24,26)
InChIKeyHJQMLZUVYVHJQL-UHFFFAOYSA-N
MW354.28 g/mol
LogP-0.81
Rot. Bonds2

About 5-[[3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methylidene]-1,3-diazinane-2,4,6-trione

5-[[3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2749374) has the molecular formula C16H10N4O6 and a molecular weight of 354.28 g/mol. Its IUPAC name is 5-[[3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2749374
Molecular FormulaC16H10N4O6
Molecular Weight354.28 g/mol
Exact Mass354.06
IUPAC Name5-[[3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2cccc(C=C3C(=O)NC(=O)NC3=O)c2)C(=O)N1
InChIInChI=1S/C16H10N4O6/c21-11-9(12(22)18-15(25)17-11)5-7-2-1-3-8(4-7)6-10-13(23)19-16(26)20-14(10)24/h1-6H,(H2,17,18,21,22,25)(H2,19,20,23,24,26)
InChIKeyHJQMLZUVYVHJQL-UHFFFAOYSA-N
XLogP-0.81
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 5-0.81
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 867662
6-hydrazinylidene-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4-dione
CID 135503320
(5Z)-5-[(3-phenylphenyl)methylidene]imidazolidine-2,4-dione
CID 44590759
5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91901882
5-[(4-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 21212299
(3E)-5-methoxy-3-[[3-[(E)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl]methylidene]-1H-indol-2-one
CID 46887441
[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate
CID 126078277
4-benzylidenepyrazolidine-3,5-dione
CID 68539282
(5E)-5-[(3-nitrophenyl)methylidene]imidazolidine-2,4-dione
CID 5467828
(5E)-5-[(3-hydroxyphenyl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
CID 2201767
[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 3-methoxybenzoate
CID 1295687
5-[(3-ethoxy-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 46498492

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 2749374) is 5-[[3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=Cc2cccc(C=C3C(=O)NC(=O)NC3=O)c2)C(=O)N1.
What is the InChIKey of 5-[[3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is HJQMLZUVYVHJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O6/c21-11-9(12(22)18-15(25)17-11)5-7-2-1-3-8(4-7)6-10-13(23)19-16(26)20-14(10)24/h1-6H,(H2,17,18,21,22,25)(H2,19,20,23,24,26).
What are the key properties of 5-[[3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 354.28 g/mol, XLogP of -0.81, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2749374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).