4-[(E)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C21H16BrN3O5 — CID 5342444

About 4-[(E)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

4-[(E)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 5342444) has the molecular formula C21H16BrN3O5 and a molecular weight of 470.28 g/mol. Its IUPAC name is 4-[(E)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

• Compound Name: 4-[(E)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
• PubChem CID: 5342444
• Molecular Formula: C21H16BrN3O5
• Molecular Weight: 470.28 g/mol
• Exact Mass: 469.03
• IUPAC Name: 4-[(E)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
• SMILES: O=C1C2C3C=CC(CC3)C2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1
• InChI: InChI=1S/C21H16BrN3O5/c22-16-9-13(25(28)29)5-7-15(16)17-8-6-14(30-17)10-23-24-20(26)18-11-1-2-12(4-3-11)19(18)21(24)27/h1-2,5-12,18-19H,3-4H2/b23-10+
• InChIKey: NHNMNQFKYPSBCO-AUEPDCJTSA-N
• XLogP: 4.15
• TPSA: 106.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.28
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?

The IUPAC name of 4-[(E)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 5342444) is 4-[(E)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

What is the SMILES notation for 4-[(E)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?

The canonical SMILES for 4-[(E)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is O=C1C2C3C=CC(CC3)C2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1.

What is the InChIKey of 4-[(E)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?

The InChIKey is NHNMNQFKYPSBCO-AUEPDCJTSA-N. The full InChI is InChI=1S/C21H16BrN3O5/c22-16-9-13(25(28)29)5-7-15(16)17-8-6-14(30-17)10-23-24-20(26)18-11-1-2-12(4-3-11)19(18)21(24)27/h1-2,5-12,18-19H,3-4H2/b23-10+.

What are the key properties of 4-[(E)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?

4-[(E)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 470.28 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 5342444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).