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

C19H12Br2ClN3O5 — CID 126260821

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

N-(2-chlorophenyl)-2-[2,6-dibromo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide (PubChem CID 126260821) has the molecular formula C19H12Br2ClN3O5 and a molecular weight of 557.58 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[2,6-dibromo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-2-[2,6-dibromo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
• PubChem CID: 126260821
• Molecular Formula: C19H12Br2ClN3O5
• Molecular Weight: 557.58 g/mol
• Exact Mass: 554.88
• IUPAC Name: N-(2-chlorophenyl)-2-[2,6-dibromo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
• SMILES: O=C(COc1c(Br)cc(C=C2C(=O)NC(=O)NC2=O)cc1Br)Nc1ccccc1Cl
• InChI: InChI=1S/C19H12Br2ClN3O5/c20-11-6-9(5-10-17(27)24-19(29)25-18(10)28)7-12(21)16(11)30-8-15(26)23-14-4-2-1-3-13(14)22/h1-7H,8H2,(H,23,26)(H2,24,25,27,28,29)
• InChIKey: XYNYWWSHCHQTIO-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• 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	3.63
H-Bond Donors ≤ 5	3
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 N-(2-chlorophenyl)-2-[2,6-dibromo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide?

The IUPAC name of N-(2-chlorophenyl)-2-[2,6-dibromo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide (CID 126260821) is N-(2-chlorophenyl)-2-[2,6-dibromo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide.

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

The canonical SMILES for N-(2-chlorophenyl)-2-[2,6-dibromo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide is O=C(COc1c(Br)cc(C=C2C(=O)NC(=O)NC2=O)cc1Br)Nc1ccccc1Cl.

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

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

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

N-(2-chlorophenyl)-2-[2,6-dibromo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide has a molecular weight of 557.58 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-2-[2,6-dibromo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 126260821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).