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

C17H11N3O6 — CID 1204403

IUPAC5-[[4-(4-nitrophenoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N1
InChIInChI=1S/C17H11N3O6/c21-15-14(16(22)19-17(23)18-15)9-10-1-5-12(6-2-10)26-13-7-3-11(4-8-13)20(24)25/h1-9H,(H2,18,19,21,22,23)
InChIKeyZZTDSCSXJXTROK-UHFFFAOYSA-N
MW353.29 g/mol
LogP2.14
Rot. Bonds4

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

5-[[4-(4-nitrophenoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1204403) has the molecular formula C17H11N3O6 and a molecular weight of 353.29 g/mol. Its IUPAC name is 5-[[4-(4-nitrophenoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[4-(4-nitrophenoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1204403
Molecular FormulaC17H11N3O6
Molecular Weight353.29 g/mol
Exact Mass353.06
IUPAC Name5-[[4-(4-nitrophenoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N1
InChIInChI=1S/C17H11N3O6/c21-15-14(16(22)19-17(23)18-15)9-10-1-5-12(6-2-10)26-13-7-3-11(4-8-13)20(24)25/h1-9H,(H2,18,19,21,22,23)
InChIKeyZZTDSCSXJXTROK-UHFFFAOYSA-N
XLogP2.14
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 52.14
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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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-nitrophenoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[4-(4-nitrophenoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 1204403) is 5-[[4-(4-nitrophenoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[4-(4-nitrophenoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[4-(4-nitrophenoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=Cc2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N1.
What is the InChIKey of 5-[[4-(4-nitrophenoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is ZZTDSCSXJXTROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O6/c21-15-14(16(22)19-17(23)18-15)9-10-1-5-12(6-2-10)26-13-7-3-11(4-8-13)20(24)25/h1-9H,(H2,18,19,21,22,23).
What are the key properties of 5-[[4-(4-nitrophenoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[4-(4-nitrophenoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 353.29 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-nitrophenoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1204403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).