[4-bromo-2-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate

C24H13BrN2O8 — CID 3255248

About [4-bromo-2-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate

[4-bromo-2-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 3255248) has the molecular formula C24H13BrN2O8 and a molecular weight of 537.28 g/mol. Its IUPAC name is [4-bromo-2-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

• Compound Name: [4-bromo-2-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
• PubChem CID: 3255248
• Molecular Formula: C24H13BrN2O8
• Molecular Weight: 537.28 g/mol
• Exact Mass: 535.99
• IUPAC Name: [4-bromo-2-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
• SMILES: O=C1OC(c2ccc([N+](=O)[O-])cc2)=NC1=Cc1cc(Br)ccc1OC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H13BrN2O8/c25-16-4-8-19(34-23(28)14-3-7-20-21(11-14)33-12-32-20)15(9-16)10-18-24(29)35-22(26-18)13-1-5-17(6-2-13)27(30)31/h1-11H,12H2
• InChIKey: QUIVVEQZUWQKBT-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 126.56 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.28
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

The IUPAC name of [4-bromo-2-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (CID 3255248) is [4-bromo-2-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.

What is the SMILES notation for [4-bromo-2-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

The canonical SMILES for [4-bromo-2-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is O=C1OC(c2ccc([N+](=O)[O-])cc2)=NC1=Cc1cc(Br)ccc1OC(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of [4-bromo-2-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

The InChIKey is QUIVVEQZUWQKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13BrN2O8/c25-16-4-8-19(34-23(28)14-3-7-20-21(11-14)33-12-32-20)15(9-16)10-18-24(29)35-22(26-18)13-1-5-17(6-2-13)27(30)31/h1-11H,12H2.

What are the key properties of [4-bromo-2-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

[4-bromo-2-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 537.28 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 3255248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).