(4Z)-2-(3-bromophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one

C17H9BrN2O6 — CID 2689849

About (4Z)-2-(3-bromophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one

(4Z)-2-(3-bromophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one (PubChem CID 2689849) has the molecular formula C17H9BrN2O6 and a molecular weight of 417.17 g/mol. Its IUPAC name is (4Z)-2-(3-bromophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(3-bromophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one
• PubChem CID: 2689849
• Molecular Formula: C17H9BrN2O6
• Molecular Weight: 417.17 g/mol
• Exact Mass: 415.96
• IUPAC Name: (4Z)-2-(3-bromophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one
• SMILES: O=C1OC(c2cccc(Br)c2)=N/C1=C\c1cc2c(cc1[N+](=O)[O-])OCO2
• InChI: InChI=1S/C17H9BrN2O6/c18-11-3-1-2-9(4-11)16-19-12(17(21)26-16)5-10-6-14-15(25-8-24-14)7-13(10)20(22)23/h1-7H,8H2/b12-5-
• InChIKey: NFDQSPTUDAQSOD-XGICHPGQSA-N
• XLogP: 3.43
• TPSA: 100.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.17
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(3-bromophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(3-bromophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one (CID 2689849) is (4Z)-2-(3-bromophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one.

What is the SMILES notation for (4Z)-2-(3-bromophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one?

The canonical SMILES for (4Z)-2-(3-bromophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one is O=C1OC(c2cccc(Br)c2)=N/C1=C\c1cc2c(cc1[N+](=O)[O-])OCO2.

What is the InChIKey of (4Z)-2-(3-bromophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one?

The InChIKey is NFDQSPTUDAQSOD-XGICHPGQSA-N. The full InChI is InChI=1S/C17H9BrN2O6/c18-11-3-1-2-9(4-11)16-19-12(17(21)26-16)5-10-6-14-15(25-8-24-14)7-13(10)20(22)23/h1-7H,8H2/b12-5-.

What are the key properties of (4Z)-2-(3-bromophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one?

(4Z)-2-(3-bromophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one has a molecular weight of 417.17 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(3-bromophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 2689849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).