(4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

C23H15Br2N3O5 — CID 126403991

About (4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

(4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 126403991) has the molecular formula C23H15Br2N3O5 and a molecular weight of 573.20 g/mol. Its IUPAC name is (4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

• Compound Name: (4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
• PubChem CID: 126403991
• Molecular Formula: C23H15Br2N3O5
• Molecular Weight: 573.20 g/mol
• Exact Mass: 570.94
• IUPAC Name: (4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
• SMILES: O=C1NN(c2ccccc2)C(=O)/C1=C\c1cc([N+](=O)[O-])ccc1OCc1ccc(Br)cc1Br
• InChI: InChI=1S/C23H15Br2N3O5/c24-16-7-6-14(20(25)12-16)13-33-21-9-8-18(28(31)32)10-15(21)11-19-22(29)26-27(23(19)30)17-4-2-1-3-5-17/h1-12H,13H2,(H,26,29)/b19-11-
• InChIKey: IRNDCMBLTGWSPM-ODLFYWEKSA-N
• XLogP: 5.16
• TPSA: 101.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.20
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_D(46)', '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 (4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?

The IUPAC name of (4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 126403991) is (4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

What is the SMILES notation for (4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?

The canonical SMILES for (4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is O=C1NN(c2ccccc2)C(=O)/C1=C\c1cc([N+](=O)[O-])ccc1OCc1ccc(Br)cc1Br.

What is the InChIKey of (4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?

The InChIKey is IRNDCMBLTGWSPM-ODLFYWEKSA-N. The full InChI is InChI=1S/C23H15Br2N3O5/c24-16-7-6-14(20(25)12-16)13-33-21-9-8-18(28(31)32)10-15(21)11-19-22(29)26-27(23(19)30)17-4-2-1-3-5-17/h1-12H,13H2,(H,26,29)/b19-11-.

What are the key properties of (4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?

(4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 573.20 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 126403991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).