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

C21H19N3O8 — CID 1361226

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

5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 1361226) has the molecular formula C21H19N3O8 and a molecular weight of 441.40 g/mol. Its IUPAC name is 5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 1361226
• Molecular Formula: C21H19N3O8
• Molecular Weight: 441.40 g/mol
• Exact Mass: 441.12
• IUPAC Name: 5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
• SMILES: CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(OC)c(OC)cc3[N+](=O)[O-])C2=O)cc1
• InChI: InChI=1S/C21H19N3O8/c1-4-32-14-7-5-13(6-8-14)23-20(26)15(19(25)22-21(23)27)9-12-10-17(30-2)18(31-3)11-16(12)24(28)29/h5-11H,4H2,1-3H3,(H,22,25,27)
• InChIKey: AOBLHCMYBCLMQH-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 137.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.40
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 1361226) is 5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione is CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(OC)c(OC)cc3[N+](=O)[O-])C2=O)cc1.

What is the InChIKey of 5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?

The InChIKey is AOBLHCMYBCLMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O8/c1-4-32-14-7-5-13(6-8-14)23-20(26)15(19(25)22-21(23)27)9-12-10-17(30-2)18(31-3)11-16(12)24(28)29/h5-11H,4H2,1-3H3,(H,22,25,27).

What are the key properties of 5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?

5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 441.40 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1361226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).