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

C16H8N6O10 — CID 11979970

IUPAC5-[[2,4-dinitro-5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2cc(C=C3C(=O)NC(=O)NC3=O)c([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)N1
InChIInChI=1S/C16H8N6O10/c23-11-7(12(24)18-15(27)17-11)2-5-1-6(10(22(31)32)4-9(5)21(29)30)3-8-13(25)19-16(28)20-14(8)26/h1-4H,(H2,17,18,23,24,27)(H2,19,20,25,26,28)
InChIKeyXLWADCHNDJCFIP-UHFFFAOYSA-N
MW444.27 g/mol
LogP-1.00
Rot. Bonds4

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

5-[[2,4-dinitro-5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 11979970) has the molecular formula C16H8N6O10 and a molecular weight of 444.27 g/mol. Its IUPAC name is 5-[[2,4-dinitro-5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[2,4-dinitro-5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID11979970
Molecular FormulaC16H8N6O10
Molecular Weight444.27 g/mol
Exact Mass444.03
IUPAC Name5-[[2,4-dinitro-5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2cc(C=C3C(=O)NC(=O)NC3=O)c([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)N1
InChIInChI=1S/C16H8N6O10/c23-11-7(12(24)18-15(27)17-11)2-5-1-6(10(22(31)32)4-9(5)21(29)30)3-8-13(25)19-16(28)20-14(8)26/h1-4H,(H2,17,18,23,24,27)(H2,19,20,25,26,28)
InChIKeyXLWADCHNDJCFIP-UHFFFAOYSA-N
XLogP-1.00
TPSA236.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.27
LogP ≤ 5-1.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-[[2,4-dinitro-5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[2,4-dinitro-5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 11979970) is 5-[[2,4-dinitro-5-[(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-[[2,4-dinitro-5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[2,4-dinitro-5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=Cc2cc(C=C3C(=O)NC(=O)NC3=O)c([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)N1.
What is the InChIKey of 5-[[2,4-dinitro-5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is XLWADCHNDJCFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N6O10/c23-11-7(12(24)18-15(27)17-11)2-5-1-6(10(22(31)32)4-9(5)21(29)30)3-8-13(25)19-16(28)20-14(8)26/h1-4H,(H2,17,18,23,24,27)(H2,19,20,25,26,28).
What are the key properties of 5-[[2,4-dinitro-5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[2,4-dinitro-5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 444.27 g/mol, XLogP of -1.00, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,4-dinitro-5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 11979970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).