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

C27H20Br2N4O7 — CID 126253975

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

2-[2,6-dibromo-4-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 126253975) has the molecular formula C27H20Br2N4O7 and a molecular weight of 672.29 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2,6-dibromo-4-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
• PubChem CID: 126253975
• Molecular Formula: C27H20Br2N4O7
• Molecular Weight: 672.29 g/mol
• Exact Mass: 669.97
• IUPAC Name: 2-[2,6-dibromo-4-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)COc2c(Br)cc(/C=C3/C(=O)NC(=O)N(c4ccc([N+](=O)[O-])cc4)C3=O)cc2Br)cc1C
• InChI: InChI=1S/C27H20Br2N4O7/c1-14-3-4-17(9-15(14)2)30-23(34)13-40-24-21(28)11-16(12-22(24)29)10-20-25(35)31-27(37)32(26(20)36)18-5-7-19(8-6-18)33(38)39/h3-12H,13H2,1-2H3,(H,30,34)(H,31,35,37)/b20-10-
• InChIKey: BGWOSJZWOPFBAS-JMIUGGIZSA-N
• XLogP: 5.42
• TPSA: 147.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.29
LogP ≤ 5	5.42
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-[2,6-dibromo-4-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide?

The IUPAC name of 2-[2,6-dibromo-4-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide (CID 126253975) is 2-[2,6-dibromo-4-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[2,6-dibromo-4-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)COc2c(Br)cc(/C=C3/C(=O)NC(=O)N(c4ccc([N+](=O)[O-])cc4)C3=O)cc2Br)cc1C.

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

The InChIKey is BGWOSJZWOPFBAS-JMIUGGIZSA-N. The full InChI is InChI=1S/C27H20Br2N4O7/c1-14-3-4-17(9-15(14)2)30-23(34)13-40-24-21(28)11-16(12-22(24)29)10-20-25(35)31-27(37)32(26(20)36)18-5-7-19(8-6-18)33(38)39/h3-12H,13H2,1-2H3,(H,30,34)(H,31,35,37)/b20-10-.

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

2-[2,6-dibromo-4-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 672.29 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dibromo-4-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 126253975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).