3-(4-bromophenyl)-2-(4-chlorophenyl)-5-(2-methyl-4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C24H17BrClN3O5 — CID 21203234

About 3-(4-bromophenyl)-2-(4-chlorophenyl)-5-(2-methyl-4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

3-(4-bromophenyl)-2-(4-chlorophenyl)-5-(2-methyl-4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 21203234) has the molecular formula C24H17BrClN3O5 and a molecular weight of 542.77 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-(4-chlorophenyl)-5-(2-methyl-4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-2-(4-chlorophenyl)-5-(2-methyl-4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 21203234
• Molecular Formula: C24H17BrClN3O5
• Molecular Weight: 542.77 g/mol
• Exact Mass: 541.00
• IUPAC Name: 3-(4-bromophenyl)-2-(4-chlorophenyl)-5-(2-methyl-4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: Cc1cc([N+](=O)[O-])ccc1N1C(=O)C2ON(c3ccc(Cl)cc3)C(c3ccc(Br)cc3)C2C1=O
• InChI: InChI=1S/C24H17BrClN3O5/c1-13-12-18(29(32)33)10-11-19(13)27-23(30)20-21(14-2-4-15(25)5-3-14)28(34-22(20)24(27)31)17-8-6-16(26)7-9-17/h2-12,20-22H,1H3
• InChIKey: UYQHDSIBHLESJC-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 92.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.77
LogP ≤ 5	5.37
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 3-(4-bromophenyl)-2-(4-chlorophenyl)-5-(2-methyl-4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of 3-(4-bromophenyl)-2-(4-chlorophenyl)-5-(2-methyl-4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 21203234) is 3-(4-bromophenyl)-2-(4-chlorophenyl)-5-(2-methyl-4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for 3-(4-bromophenyl)-2-(4-chlorophenyl)-5-(2-methyl-4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for 3-(4-bromophenyl)-2-(4-chlorophenyl)-5-(2-methyl-4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1cc([N+](=O)[O-])ccc1N1C(=O)C2ON(c3ccc(Cl)cc3)C(c3ccc(Br)cc3)C2C1=O.

What is the InChIKey of 3-(4-bromophenyl)-2-(4-chlorophenyl)-5-(2-methyl-4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is UYQHDSIBHLESJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrClN3O5/c1-13-12-18(29(32)33)10-11-19(13)27-23(30)20-21(14-2-4-15(25)5-3-14)28(34-22(20)24(27)31)17-8-6-16(26)7-9-17/h2-12,20-22H,1H3.

What are the key properties of 3-(4-bromophenyl)-2-(4-chlorophenyl)-5-(2-methyl-4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

3-(4-bromophenyl)-2-(4-chlorophenyl)-5-(2-methyl-4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 542.77 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-2-(4-chlorophenyl)-5-(2-methyl-4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 21203234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).