2-[2-(5-bromo-2-methoxyphenyl)-1-(3-chloro-2-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione

C25H17BrClN3O6 — CID 6617930

About 2-[2-(5-bromo-2-methoxyphenyl)-1-(3-chloro-2-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione

2-[2-(5-bromo-2-methoxyphenyl)-1-(3-chloro-2-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione (PubChem CID 6617930) has the molecular formula C25H17BrClN3O6 and a molecular weight of 570.78 g/mol. Its IUPAC name is 2-[2-(5-bromo-2-methoxyphenyl)-1-(3-chloro-2-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-(5-bromo-2-methoxyphenyl)-1-(3-chloro-2-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione
• PubChem CID: 6617930
• Molecular Formula: C25H17BrClN3O6
• Molecular Weight: 570.78 g/mol
• Exact Mass: 569.00
• IUPAC Name: 2-[2-(5-bromo-2-methoxyphenyl)-1-(3-chloro-2-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione
• SMILES: COc1ccc(Br)cc1C1C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1cccc(Cl)c1C
• InChI: InChI=1S/C25H17BrClN3O6/c1-12-16(27)6-4-7-17(12)28-21(15-11-13(26)9-10-19(15)36-2)22(25(28)33)29-23(31)14-5-3-8-18(30(34)35)20(14)24(29)32/h3-11,21-22H,1-2H3
• InChIKey: KNZABRBTVXEQDG-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 110.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.78
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-2-methoxyphenyl)-1-(3-chloro-2-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione?

The IUPAC name of 2-[2-(5-bromo-2-methoxyphenyl)-1-(3-chloro-2-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione (CID 6617930) is 2-[2-(5-bromo-2-methoxyphenyl)-1-(3-chloro-2-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione.

What is the SMILES notation for 2-[2-(5-bromo-2-methoxyphenyl)-1-(3-chloro-2-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione?

The canonical SMILES for 2-[2-(5-bromo-2-methoxyphenyl)-1-(3-chloro-2-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione is COc1ccc(Br)cc1C1C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1c1cccc(Cl)c1C.

What is the InChIKey of 2-[2-(5-bromo-2-methoxyphenyl)-1-(3-chloro-2-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione?

The InChIKey is KNZABRBTVXEQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrClN3O6/c1-12-16(27)6-4-7-17(12)28-21(15-11-13(26)9-10-19(15)36-2)22(25(28)33)29-23(31)14-5-3-8-18(30(34)35)20(14)24(29)32/h3-11,21-22H,1-2H3.

What are the key properties of 2-[2-(5-bromo-2-methoxyphenyl)-1-(3-chloro-2-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione?

2-[2-(5-bromo-2-methoxyphenyl)-1-(3-chloro-2-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione has a molecular weight of 570.78 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(5-bromo-2-methoxyphenyl)-1-(3-chloro-2-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 6617930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).