(4E)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one

C17H8Cl2N2O6 — CID 6963439

About (4E)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one

(4E)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 6963439) has the molecular formula C17H8Cl2N2O6 and a molecular weight of 407.17 g/mol. Its IUPAC name is (4E)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4E)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
• PubChem CID: 6963439
• Molecular Formula: C17H8Cl2N2O6
• Molecular Weight: 407.17 g/mol
• Exact Mass: 405.98
• IUPAC Name: (4E)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
• SMILES: O=C1OC(c2ccc([N+](=O)[O-])cc2Cl)=N/C1=C/c1cc2c(cc1Cl)OCO2
• InChI: InChI=1S/C17H8Cl2N2O6/c18-11-6-15-14(25-7-26-15)4-8(11)3-13-17(22)27-16(20-13)10-2-1-9(21(23)24)5-12(10)19/h1-6H,7H2/b13-3+
• InChIKey: OGYQOZXLSHZCRQ-QLKAYGNNSA-N
• XLogP: 3.97
• TPSA: 100.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.17
LogP ≤ 5	3.97
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 (4E)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4E)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one (CID 6963439) is (4E)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4E)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one is O=C1OC(c2ccc([N+](=O)[O-])cc2Cl)=N/C1=C/c1cc2c(cc1Cl)OCO2.

What is the InChIKey of (4E)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one?

The InChIKey is OGYQOZXLSHZCRQ-QLKAYGNNSA-N. The full InChI is InChI=1S/C17H8Cl2N2O6/c18-11-6-15-14(25-7-26-15)4-8(11)3-13-17(22)27-16(20-13)10-2-1-9(21(23)24)5-12(10)19/h1-6H,7H2/b13-3+.

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

(4E)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 407.17 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 6963439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).