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

C19H14BrN3O6 — CID 126231635

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

2-[2-bromo-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126231635) has the molecular formula C19H14BrN3O6 and a molecular weight of 460.24 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126231635
• Molecular Formula: C19H14BrN3O6
• Molecular Weight: 460.24 g/mol
• Exact Mass: 459.01
• IUPAC Name: 2-[2-bromo-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• SMILES: NC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1Br
• InChI: InChI=1S/C19H14BrN3O6/c20-14-8-10(1-6-15(14)29-9-16(21)25)7-13-17(26)22-19(28)23(18(13)27)11-2-4-12(24)5-3-11/h1-8,24H,9H2,(H2,21,25)(H,22,26,28)/b13-7+
• InChIKey: PTBAKVZCIDRCBL-NTUHNPAUSA-N
• XLogP: 1.69
• TPSA: 139.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.24
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-bromo-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of 2-[2-bromo-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (CID 126231635) is 2-[2-bromo-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for 2-[2-bromo-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is NC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1Br.

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

The InChIKey is PTBAKVZCIDRCBL-NTUHNPAUSA-N. The full InChI is InChI=1S/C19H14BrN3O6/c20-14-8-10(1-6-15(14)29-9-16(21)25)7-13-17(26)22-19(28)23(18(13)27)11-2-4-12(24)5-3-11/h1-8,24H,9H2,(H2,21,25)(H,22,26,28)/b13-7+.

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

2-[2-bromo-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 460.24 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126231635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).