(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2,3-dione

C24H15BrN6O5 — CID 59051683

About (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2,3-dione

(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2,3-dione (PubChem CID 59051683) has the molecular formula C24H15BrN6O5 and a molecular weight of 547.33 g/mol. Its IUPAC name is (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 59051683
• Molecular Formula: C24H15BrN6O5
• Molecular Weight: 547.33 g/mol
• Exact Mass: 546.03
• IUPAC Name: (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2cccc(-c3nn[nH]n3)c2)C(c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc(Br)cc1
• InChI: InChI=1S/C24H15BrN6O5/c25-16-8-4-14(5-9-16)21(32)19-20(13-6-10-17(11-7-13)31(35)36)30(24(34)22(19)33)18-3-1-2-15(12-18)23-26-28-29-27-23/h1-12,20,32H,(H,26,27,28,29)/b21-19+
• InChIKey: XEAZAKJNEGIKLP-XUTLUUPISA-N
• XLogP: 4.16
• TPSA: 155.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.33
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2,3-dione (CID 59051683) is (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2,3-dione is O=C1C(=O)N(c2cccc(-c3nn[nH]n3)c2)C(c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc(Br)cc1.

What is the InChIKey of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2,3-dione?

The InChIKey is XEAZAKJNEGIKLP-XUTLUUPISA-N. The full InChI is InChI=1S/C24H15BrN6O5/c25-16-8-4-14(5-9-16)21(32)19-20(13-6-10-17(11-7-13)31(35)36)30(24(34)22(19)33)18-3-1-2-15(12-18)23-26-28-29-27-23/h1-12,20,32H,(H,26,27,28,29)/b21-19+.

What are the key properties of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2,3-dione?

(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 547.33 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 59051683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).