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

C23H11Cl2N5O10 — CID 126099472

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

(5E)-5-[[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126099472) has the molecular formula C23H11Cl2N5O10 and a molecular weight of 588.27 g/mol. Its IUPAC name is (5E)-5-[[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 126099472
• Molecular Formula: C23H11Cl2N5O10
• Molecular Weight: 588.27 g/mol
• Exact Mass: 586.99
• IUPAC Name: (5E)-5-[[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/c1cc(Cl)cc(Cl)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C23H11Cl2N5O10/c24-12-7-11(20(17(25)9-12)40-19-6-5-15(29(36)37)10-18(19)30(38)39)8-16-21(31)26-23(33)27(22(16)32)13-1-3-14(4-2-13)28(34)35/h1-10H,(H,26,31,33)/b16-8+
• InChIKey: XRKWCXJRFVHABV-LZYBPNLTSA-N
• XLogP: 5.18
• TPSA: 205.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.27
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione (CID 126099472) is (5E)-5-[[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-5-[[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-5-[[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/c1cc(Cl)cc(Cl)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

What is the InChIKey of (5E)-5-[[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione?

The InChIKey is XRKWCXJRFVHABV-LZYBPNLTSA-N. The full InChI is InChI=1S/C23H11Cl2N5O10/c24-12-7-11(20(17(25)9-12)40-19-6-5-15(29(36)37)10-18(19)30(38)39)8-16-21(31)26-23(33)27(22(16)32)13-1-3-14(4-2-13)28(34)35/h1-10H,(H,26,31,33)/b16-8+.

What are the key properties of (5E)-5-[[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione?

(5E)-5-[[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 588.27 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126099472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).