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

C18H13N3O6 — CID 1355771

IUPAC5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N1
InChIInChI=1S/C18H13N3O6/c22-16-15(17(23)20-18(24)19-16)9-11-3-7-14(8-4-11)27-10-12-1-5-13(6-2-12)21(25)26/h1-9H,10H2,(H2,19,20,22,23,24)
InChIKeyWXPJUTARGLMYMA-UHFFFAOYSA-N
MW367.32 g/mol
LogP1.92
Rot. Bonds5

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

5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1355771) has the molecular formula C18H13N3O6 and a molecular weight of 367.32 g/mol. Its IUPAC name is 5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1355771
Molecular FormulaC18H13N3O6
Molecular Weight367.32 g/mol
Exact Mass367.08
IUPAC Name5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N1
InChIInChI=1S/C18H13N3O6/c22-16-15(17(23)20-18(24)19-16)9-11-3-7-14(8-4-11)27-10-12-1-5-13(6-2-12)21(25)26/h1-9H,10H2,(H2,19,20,22,23,24)
InChIKeyWXPJUTARGLMYMA-UHFFFAOYSA-N
XLogP1.92
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 51.92
H-Bond Donors ≤ 52
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[4-(4-nitrophenoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1204403
1,3-dimethyl-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 21229321
1-(2-chlorophenyl)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1348415
(5Z)-1-(2-chlorophenyl)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2275364
1,3-dimethyl-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1349089
4-[(4-nitrophenyl)methoxy]benzaldehyde
CID 735836
5-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1309874
(4Z)-2-(4-nitrophenyl)-4-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19665059
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
(5E)-1-[(3-ethoxy-4-propoxyphenyl)methyl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126195310
(5E)-5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126055186
1-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 1355771) is 5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N1.
What is the InChIKey of 5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is WXPJUTARGLMYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O6/c22-16-15(17(23)20-18(24)19-16)9-11-3-7-14(8-4-11)27-10-12-1-5-13(6-2-12)21(25)26/h1-9H,10H2,(H2,19,20,22,23,24).
What are the key properties of 5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 367.32 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1355771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).