8-benzyl-3-(5-bromo-2-ethoxyphenyl)-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

C25H21BrN4O3 — CID 4630402

About 8-benzyl-3-(5-bromo-2-ethoxyphenyl)-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

8-benzyl-3-(5-bromo-2-ethoxyphenyl)-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 4630402) has the molecular formula C25H21BrN4O3 and a molecular weight of 505.37 g/mol. Its IUPAC name is 8-benzyl-3-(5-bromo-2-ethoxyphenyl)-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

• Compound Name: 8-benzyl-3-(5-bromo-2-ethoxyphenyl)-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
• PubChem CID: 4630402
• Molecular Formula: C25H21BrN4O3
• Molecular Weight: 505.37 g/mol
• Exact Mass: 504.08
• IUPAC Name: 8-benzyl-3-(5-bromo-2-ethoxyphenyl)-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
• SMILES: [H]/N=C1\OC2(C)OC(c3cc(Br)ccc3OCC)C(C#N)(C#N)C1(C#N)C2Cc1ccccc1
• InChI: InChI=1S/C25H21BrN4O3/c1-3-31-19-10-9-17(26)12-18(19)21-24(13-27,14-28)25(15-29)20(11-16-7-5-4-6-8-16)23(2,32-21)33-22(25)30/h4-10,12,20-21,30H,3,11H2,1-2H3/b30-22-
• InChIKey: YAZLTHRFJWVWCG-SWKFRHMKSA-N
• XLogP: 5.05
• TPSA: 122.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.37
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-3-(5-bromo-2-ethoxyphenyl)-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?

The IUPAC name of 8-benzyl-3-(5-bromo-2-ethoxyphenyl)-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 4630402) is 8-benzyl-3-(5-bromo-2-ethoxyphenyl)-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

What is the SMILES notation for 8-benzyl-3-(5-bromo-2-ethoxyphenyl)-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?

The canonical SMILES for 8-benzyl-3-(5-bromo-2-ethoxyphenyl)-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\OC2(C)OC(c3cc(Br)ccc3OCC)C(C#N)(C#N)C1(C#N)C2Cc1ccccc1.

What is the InChIKey of 8-benzyl-3-(5-bromo-2-ethoxyphenyl)-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?

The InChIKey is YAZLTHRFJWVWCG-SWKFRHMKSA-N. The full InChI is InChI=1S/C25H21BrN4O3/c1-3-31-19-10-9-17(26)12-18(19)21-24(13-27,14-28)25(15-29)20(11-16-7-5-4-6-8-16)23(2,32-21)33-22(25)30/h4-10,12,20-21,30H,3,11H2,1-2H3/b30-22-.

What are the key properties of 8-benzyl-3-(5-bromo-2-ethoxyphenyl)-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?

8-benzyl-3-(5-bromo-2-ethoxyphenyl)-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 505.37 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-benzyl-3-(5-bromo-2-ethoxyphenyl)-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 4630402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).