(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione

C23H14N4O8 — CID 126099396

IUPAC(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1ccccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C23H14N4O8/c28-21-17(22(29)25(23(30)24-21)15-7-2-1-3-8-15)12-14-6-4-5-9-19(14)35-20-11-10-16(26(31)32)13-18(20)27(33)34/h1-13H,(H,24,28,30)/b17-12+
InChIKeyYTXWMZZTUBQOKS-SFQUDFHCSA-N
MW474.39 g/mol
LogP3.96
Rot. Bonds6

About (5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione

(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione (PubChem CID 126099396) has the molecular formula C23H14N4O8 and a molecular weight of 474.39 g/mol. Its IUPAC name is (5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
PubChem CID126099396
Molecular FormulaC23H14N4O8
Molecular Weight474.39 g/mol
Exact Mass474.08
IUPAC Name(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1ccccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C23H14N4O8/c28-21-17(22(29)25(23(30)24-21)15-7-2-1-3-8-15)12-14-6-4-5-9-19(14)35-20-11-10-16(26(31)32)13-18(20)27(33)34/h1-13H,(H,24,28,30)/b17-12+
InChIKeyYTXWMZZTUBQOKS-SFQUDFHCSA-N
XLogP3.96
TPSA161.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

(5E)-1-(4-bromophenyl)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126084118
(5E)-5-[(2-methoxy-5-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 1358039
(5E)-5-[[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 126099472
(5E)-5-[[5-bromo-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126095194
(5E)-5-[[5-chloro-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 126099792
(5E)-1-(3-chloro-4-methylphenyl)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126099540
(5E)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126097154
5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 126088650
1-(4-fluorophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2892238
5-[[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 126090410
(5E)-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126094449
(5E)-5-[[3,5-dichloro-4-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126082941

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione (CID 126099396) is (5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1ccccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?
The InChIKey is YTXWMZZTUBQOKS-SFQUDFHCSA-N. The full InChI is InChI=1S/C23H14N4O8/c28-21-17(22(29)25(23(30)24-21)15-7-2-1-3-8-15)12-14-6-4-5-9-19(14)35-20-11-10-16(26(31)32)13-18(20)27(33)34/h1-13H,(H,24,28,30)/b17-12+.
What are the key properties of (5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?
(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 474.39 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126099396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).