2-[(2R,3S)-2-(3-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione

C24H15BrClN3O5 — CID 98122341

About 2-[(2R,3S)-2-(3-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione

2-[(2R,3S)-2-(3-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione (PubChem CID 98122341) has the molecular formula C24H15BrClN3O5 and a molecular weight of 540.76 g/mol. Its IUPAC name is 2-[(2R,3S)-2-(3-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(2R,3S)-2-(3-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione
• PubChem CID: 98122341
• Molecular Formula: C24H15BrClN3O5
• Molecular Weight: 540.76 g/mol
• Exact Mass: 538.99
• IUPAC Name: 2-[(2R,3S)-2-(3-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione
• SMILES: Cc1ccc(N2C(=O)[C@@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@H]2c2cccc(Br)c2)cc1Cl
• InChI: InChI=1S/C24H15BrClN3O5/c1-12-8-9-15(11-17(12)26)27-20(13-4-2-5-14(25)10-13)21(24(27)32)28-22(30)16-6-3-7-18(29(33)34)19(16)23(28)31/h2-11,20-21H,1H3/t20-,21+/m1/s1
• InChIKey: OFSBZXROHXGSFB-RTWAWAEBSA-N
• XLogP: 5.07
• TPSA: 100.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.76
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[(2R,3S)-2-(3-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione?

The IUPAC name of 2-[(2R,3S)-2-(3-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione (CID 98122341) is 2-[(2R,3S)-2-(3-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione.

What is the SMILES notation for 2-[(2R,3S)-2-(3-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione?

The canonical SMILES for 2-[(2R,3S)-2-(3-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione is Cc1ccc(N2C(=O)[C@@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@H]2c2cccc(Br)c2)cc1Cl.

What is the InChIKey of 2-[(2R,3S)-2-(3-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione?

The InChIKey is OFSBZXROHXGSFB-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H15BrClN3O5/c1-12-8-9-15(11-17(12)26)27-20(13-4-2-5-14(25)10-13)21(24(27)32)28-22(30)16-6-3-7-18(29(33)34)19(16)23(28)31/h2-11,20-21H,1H3/t20-,21+/m1/s1.

What are the key properties of 2-[(2R,3S)-2-(3-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione?

2-[(2R,3S)-2-(3-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione has a molecular weight of 540.76 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3S)-2-(3-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 98122341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).