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

C27H21BrN4O7 — CID 126260445

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

2-[2-bromo-4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 126260445) has the molecular formula C27H21BrN4O7 and a molecular weight of 593.39 g/mol. Its IUPAC name is 2-[2-bromo-4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
• PubChem CID: 126260445
• Molecular Formula: C27H21BrN4O7
• Molecular Weight: 593.39 g/mol
• Exact Mass: 592.06
• IUPAC Name: 2-[2-bromo-4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)COc2ccc(/C=C3/C(=O)NC(=O)N(c4cccc([N+](=O)[O-])c4)C3=O)cc2Br)cc1C
• InChI: InChI=1S/C27H21BrN4O7/c1-15-6-8-18(10-16(15)2)29-24(33)14-39-23-9-7-17(12-22(23)28)11-21-25(34)30-27(36)31(26(21)35)19-4-3-5-20(13-19)32(37)38/h3-13H,14H2,1-2H3,(H,29,33)(H,30,34,36)/b21-11-
• InChIKey: WSPFBGMEDZWVQS-NHDPSOOVSA-N
• XLogP: 4.66
• TPSA: 147.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.39
LogP ≤ 5	4.66
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-bromo-4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide?

The IUPAC name of 2-[2-bromo-4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide (CID 126260445) is 2-[2-bromo-4-[(Z)-[1-(3-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-bromo-4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide?

The canonical SMILES for 2-[2-bromo-4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)COc2ccc(/C=C3/C(=O)NC(=O)N(c4cccc([N+](=O)[O-])c4)C3=O)cc2Br)cc1C.

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

The InChIKey is WSPFBGMEDZWVQS-NHDPSOOVSA-N. The full InChI is InChI=1S/C27H21BrN4O7/c1-15-6-8-18(10-16(15)2)29-24(33)14-39-23-9-7-17(12-22(23)28)11-21-25(34)30-27(36)31(26(21)35)19-4-3-5-20(13-19)32(37)38/h3-13H,14H2,1-2H3,(H,29,33)(H,30,34,36)/b21-11-.

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

2-[2-bromo-4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 593.39 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 126260445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).