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

C25H16IN3O8 — CID 124532214

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

(5E)-1-(1,3-benzodioxol-5-yl)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 124532214) has the molecular formula C25H16IN3O8 and a molecular weight of 613.32 g/mol. Its IUPAC name is (5E)-1-(1,3-benzodioxol-5-yl)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(1,3-benzodioxol-5-yl)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 124532214
• Molecular Formula: C25H16IN3O8
• Molecular Weight: 613.32 g/mol
• Exact Mass: 613.00
• IUPAC Name: (5E)-1-(1,3-benzodioxol-5-yl)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(I)c1
• InChI: InChI=1S/C25H16IN3O8/c26-19-10-15(3-7-20(19)35-12-14-1-4-16(5-2-14)29(33)34)9-18-23(30)27-25(32)28(24(18)31)17-6-8-21-22(11-17)37-13-36-21/h1-11H,12-13H2,(H,27,30,32)/b18-9+
• InChIKey: IAYPKTNMHBDNAR-GIJQJNRQSA-N
• XLogP: 4.17
• TPSA: 137.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.32
LogP ≤ 5	4.17
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': 'iodine', '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-(1,3-benzodioxol-5-yl)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(1,3-benzodioxol-5-yl)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 124532214) is (5E)-1-(1,3-benzodioxol-5-yl)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-1-(1,3-benzodioxol-5-yl)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(I)c1.

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

The InChIKey is IAYPKTNMHBDNAR-GIJQJNRQSA-N. The full InChI is InChI=1S/C25H16IN3O8/c26-19-10-15(3-7-20(19)35-12-14-1-4-16(5-2-14)29(33)34)9-18-23(30)27-25(32)28(24(18)31)17-6-8-21-22(11-17)37-13-36-21/h1-11H,12-13H2,(H,27,30,32)/b18-9+.

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

(5E)-1-(1,3-benzodioxol-5-yl)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 613.32 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(1,3-benzodioxol-5-yl)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124532214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).