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

C19H12Br2N4O7 — CID 126263594

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

2-[2,4-dibromo-6-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126263594) has the molecular formula C19H12Br2N4O7 and a molecular weight of 568.13 g/mol. Its IUPAC name is 2-[2,4-dibromo-6-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[2,4-dibromo-6-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126263594
• Molecular Formula: C19H12Br2N4O7
• Molecular Weight: 568.13 g/mol
• Exact Mass: 565.91
• IUPAC Name: 2-[2,4-dibromo-6-[(Z)-[1-(3-nitrophenyl)-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([N+](=O)[O-])c2)C1=O
• InChI: InChI=1S/C19H12Br2N4O7/c20-10-4-9(16(14(21)6-10)32-8-15(22)26)5-13-17(27)23-19(29)24(18(13)28)11-2-1-3-12(7-11)25(30)31/h1-7H,8H2,(H2,22,26)(H,23,27,29)/b13-5-
• InChIKey: QUYLVMZLVLISIS-ACAGNQJTSA-N
• XLogP: 2.65
• TPSA: 161.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.13
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 2-[2,4-dibromo-6-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of 2-[2,4-dibromo-6-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (CID 126263594) is 2-[2,4-dibromo-6-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for 2-[2,4-dibromo-6-[(Z)-[1-(3-nitrophenyl)-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([N+](=O)[O-])c2)C1=O.

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

The InChIKey is QUYLVMZLVLISIS-ACAGNQJTSA-N. The full InChI is InChI=1S/C19H12Br2N4O7/c20-10-4-9(16(14(21)6-10)32-8-15(22)26)5-13-17(27)23-19(29)24(18(13)28)11-2-1-3-12(7-11)25(30)31/h1-7H,8H2,(H2,22,26)(H,23,27,29)/b13-5-.

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

2-[2,4-dibromo-6-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 568.13 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4-dibromo-6-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126263594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).