(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

C25H21ClN4O6 — CID 126227168

About (5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126227168) has the molecular formula C25H21ClN4O6 and a molecular weight of 508.92 g/mol. Its IUPAC name is (5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126227168
• Molecular Formula: C25H21ClN4O6
• Molecular Weight: 508.92 g/mol
• Exact Mass: 508.11
• IUPAC Name: (5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)c1C
• InChI: InChI=1S/C25H21ClN4O6/c1-13-10-16(15(3)28(13)21-12-17(30(34)35)8-9-22(21)36-4)11-18-23(31)27-25(33)29(24(18)32)20-7-5-6-19(26)14(20)2/h5-12H,1-4H3,(H,27,31,33)/b18-11+
• InChIKey: IQVZEAPFIFUWCY-WOJGMQOQSA-N
• XLogP: 4.64
• TPSA: 123.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.92
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', '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'}

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126227168) is (5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)c1C.

What is the InChIKey of (5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is IQVZEAPFIFUWCY-WOJGMQOQSA-N. The full InChI is InChI=1S/C25H21ClN4O6/c1-13-10-16(15(3)28(13)21-12-17(30(34)35)8-9-22(21)36-4)11-18-23(31)27-25(33)29(24(18)32)20-7-5-6-19(26)14(20)2/h5-12H,1-4H3,(H,27,31,33)/b18-11+.

What are the key properties of (5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?

(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 508.92 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126227168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).