2-[[2-bromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-ethoxyphenoxy]methyl]benzonitrile

C26H22BrN3O4 — CID 126413009

About 2-[[2-bromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-ethoxyphenoxy]methyl]benzonitrile

2-[[2-bromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-ethoxyphenoxy]methyl]benzonitrile (PubChem CID 126413009) has the molecular formula C26H22BrN3O4 and a molecular weight of 520.38 g/mol. Its IUPAC name is 2-[[2-bromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-ethoxyphenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[2-bromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-ethoxyphenoxy]methyl]benzonitrile
• PubChem CID: 126413009
• Molecular Formula: C26H22BrN3O4
• Molecular Weight: 520.38 g/mol
• Exact Mass: 519.08
• IUPAC Name: 2-[[2-bromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-ethoxyphenoxy]methyl]benzonitrile
• SMILES: CCOc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc(Br)c1OCc1ccccc1C#N
• InChI: InChI=1S/C26H22BrN3O4/c1-2-33-21-10-15(9-20(27)24(21)34-14-19-6-4-3-5-18(19)12-28)13-29-30-25(31)22-16-7-8-17(11-16)23(22)26(30)32/h3-10,13,16-17,22-23H,2,11,14H2,1H3/t16-,17-,22-,23+/m0/s1
• InChIKey: YYRHQDNZJYJYMA-BSWISCRUSA-N
• XLogP: 4.44
• TPSA: 91.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.38
LogP ≤ 5	4.44
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-ethoxyphenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[2-bromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-ethoxyphenoxy]methyl]benzonitrile (CID 126413009) is 2-[[2-bromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-ethoxyphenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[2-bromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-ethoxyphenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[2-bromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-ethoxyphenoxy]methyl]benzonitrile is CCOc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc(Br)c1OCc1ccccc1C#N.

What is the InChIKey of 2-[[2-bromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-ethoxyphenoxy]methyl]benzonitrile?

The InChIKey is YYRHQDNZJYJYMA-BSWISCRUSA-N. The full InChI is InChI=1S/C26H22BrN3O4/c1-2-33-21-10-15(9-20(27)24(21)34-14-19-6-4-3-5-18(19)12-28)13-29-30-25(31)22-16-7-8-17(11-16)23(22)26(30)32/h3-10,13,16-17,22-23H,2,11,14H2,1H3/t16-,17-,22-,23+/m0/s1.

What are the key properties of 2-[[2-bromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-ethoxyphenoxy]methyl]benzonitrile?

2-[[2-bromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-ethoxyphenoxy]methyl]benzonitrile has a molecular weight of 520.38 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-bromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-ethoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 126413009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).