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

C24H14Cl2N4O8 — CID 126052663

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

(5E)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126052663) has the molecular formula C24H14Cl2N4O8 and a molecular weight of 557.30 g/mol. Its IUPAC name is (5E)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 126052663
• Molecular Formula: C24H14Cl2N4O8
• Molecular Weight: 557.30 g/mol
• Exact Mass: 556.02
• IUPAC Name: (5E)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)/C1=C/c1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1
• InChI: InChI=1S/C24H14Cl2N4O8/c25-19-9-14(10-20(26)21(19)38-12-13-4-6-15(7-5-13)29(34)35)8-18-22(31)27-24(33)28(23(18)32)16-2-1-3-17(11-16)30(36)37/h1-11H,12H2,(H,27,31,33)/b18-8+
• InChIKey: JMOZWWTZMSRKFR-QGMBQPNBSA-N
• XLogP: 5.06
• TPSA: 161.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.30
LogP ≤ 5	5.06
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 (5E)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione (CID 126052663) is (5E)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)/C1=C/c1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1.

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

The InChIKey is JMOZWWTZMSRKFR-QGMBQPNBSA-N. The full InChI is InChI=1S/C24H14Cl2N4O8/c25-19-9-14(10-20(26)21(19)38-12-13-4-6-15(7-5-13)29(34)35)8-18-22(31)27-24(33)28(23(18)32)16-2-1-3-17(11-16)30(36)37/h1-11H,12H2,(H,27,31,33)/b18-8+.

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

(5E)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 557.30 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126052663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).