[2,4-dibromo-6-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate

C25H15Br2N3O6 — CID 126410739

About [2,4-dibromo-6-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate

[2,4-dibromo-6-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 126410739) has the molecular formula C25H15Br2N3O6 and a molecular weight of 613.22 g/mol. Its IUPAC name is [2,4-dibromo-6-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
• PubChem CID: 126410739
• Molecular Formula: C25H15Br2N3O6
• Molecular Weight: 613.22 g/mol
• Exact Mass: 610.93
• IUPAC Name: [2,4-dibromo-6-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
• SMILES: O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Oc1c(Br)cc(Br)cc1/C=C1\C(=O)NN(c2ccccc2)C1=O
• InChI: InChI=1S/C25H15Br2N3O6/c26-17-12-16(13-20-24(32)28-29(25(20)33)18-4-2-1-3-5-18)23(21(27)14-17)36-22(31)11-8-15-6-9-19(10-7-15)30(34)35/h1-14H,(H,28,32)/b11-8+,20-13+
• InChIKey: BPWJEWKTYFFMEK-DFMPKFEDSA-N
• XLogP: 5.20
• TPSA: 118.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.22
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 [2,4-dibromo-6-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?

The IUPAC name of [2,4-dibromo-6-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 126410739) is [2,4-dibromo-6-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

What is the SMILES notation for [2,4-dibromo-6-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?

The canonical SMILES for [2,4-dibromo-6-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Oc1c(Br)cc(Br)cc1/C=C1\C(=O)NN(c2ccccc2)C1=O.

What is the InChIKey of [2,4-dibromo-6-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?

The InChIKey is BPWJEWKTYFFMEK-DFMPKFEDSA-N. The full InChI is InChI=1S/C25H15Br2N3O6/c26-17-12-16(13-20-24(32)28-29(25(20)33)18-4-2-1-3-5-18)23(21(27)14-17)36-22(31)11-8-15-6-9-19(10-7-15)30(34)35/h1-14H,(H,28,32)/b11-8+,20-13+.

What are the key properties of [2,4-dibromo-6-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?

[2,4-dibromo-6-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 613.22 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dibromo-6-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 126410739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).