2-[2,4-dibromo-6-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide

C19H12Br2ClN3O5 — CID 126269473

About 2-[2,4-dibromo-6-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide

2-[2,4-dibromo-6-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126269473) has the molecular formula C19H12Br2ClN3O5 and a molecular weight of 557.58 g/mol. Its IUPAC name is 2-[2,4-dibromo-6-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[2,4-dibromo-6-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126269473
• Molecular Formula: C19H12Br2ClN3O5
• Molecular Weight: 557.58 g/mol
• Exact Mass: 554.88
• IUPAC Name: 2-[2,4-dibromo-6-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• SMILES: NC(=O)COc1c(Br)cc(Br)cc1/C=C1\C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O
• InChI: InChI=1S/C19H12Br2ClN3O5/c20-10-4-9(16(14(21)6-10)30-8-15(23)26)5-13-17(27)24-19(29)25(18(13)28)12-3-1-2-11(22)7-12/h1-7H,8H2,(H2,23,26)(H,24,27,29)/b13-5+
• InChIKey: MAMIXIAFGVQCBL-WLRTZDKTSA-N
• XLogP: 3.40
• TPSA: 118.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.58
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dibromo-6-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of 2-[2,4-dibromo-6-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (CID 126269473) is 2-[2,4-dibromo-6-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

What is the SMILES notation for 2-[2,4-dibromo-6-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?

The canonical SMILES for 2-[2,4-dibromo-6-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is NC(=O)COc1c(Br)cc(Br)cc1/C=C1\C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O.

What is the InChIKey of 2-[2,4-dibromo-6-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?

The InChIKey is MAMIXIAFGVQCBL-WLRTZDKTSA-N. The full InChI is InChI=1S/C19H12Br2ClN3O5/c20-10-4-9(16(14(21)6-10)30-8-15(23)26)5-13-17(27)24-19(29)25(18(13)28)12-3-1-2-11(22)7-12/h1-7H,8H2,(H2,23,26)(H,24,27,29)/b13-5+.

What are the key properties of 2-[2,4-dibromo-6-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?

2-[2,4-dibromo-6-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 557.58 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4-dibromo-6-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126269473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).