(5E)-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

C18H12N4O8 — CID 96885214

IUPAC(5E)-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)/C(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)C2=O)cc1
InChIInChI=1S/C18H12N4O8/c1-9-2-4-11(5-3-9)20-17(25)13(16(24)19-18(20)26)7-10-6-12(21(27)28)8-14(15(10)23)22(29)30/h2-8,23H,1H3,(H,19,24,26)/b13-7+
InChIKeyXTBTXEWOOVMMOM-NTUHNPAUSA-N
MW412.31 g/mol
LogP2.18
Rot. Bonds4

About (5E)-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 96885214) has the molecular formula C18H12N4O8 and a molecular weight of 412.31 g/mol. Its IUPAC name is (5E)-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID96885214
Molecular FormulaC18H12N4O8
Molecular Weight412.31 g/mol
Exact Mass412.07
IUPAC Name(5E)-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)/C(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)C2=O)cc1
InChIInChI=1S/C18H12N4O8/c1-9-2-4-11(5-3-9)20-17(25)13(16(24)19-18(20)26)7-10-6-12(21(27)28)8-14(15(10)23)22(29)30/h2-8,23H,1H3,(H,19,24,26)/b13-7+
InChIKeyXTBTXEWOOVMMOM-NTUHNPAUSA-N
XLogP2.18
TPSA172.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 52.18
H-Bond Donors ≤ 52
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

1-(4-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1109592
5-[(5-bromo-2,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 6737633
5-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 6795070
2-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxy-4-nitrophenolate
CID 2267283
1-(4-methylphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 1353399
4-[(2-hydroxy-3-nitrophenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 171132051
(5E)-5-[(2-methoxy-5-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 1358039
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 5337006
(5E)-5-[(2,5-dimethylfuran-3-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 6538532
(5E)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 126051243
(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126099396
(5Z)-5-[(4-methyl-3-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 1360232

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 96885214) is (5E)-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione is Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)C2=O)cc1.
What is the InChIKey of (5E)-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is XTBTXEWOOVMMOM-NTUHNPAUSA-N. The full InChI is InChI=1S/C18H12N4O8/c1-9-2-4-11(5-3-9)20-17(25)13(16(24)19-18(20)26)7-10-6-12(21(27)28)8-14(15(10)23)22(29)30/h2-8,23H,1H3,(H,19,24,26)/b13-7+.
What are the key properties of (5E)-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 412.31 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 96885214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).