1-(4-bromophenyl)-6-imino-8-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

C23H14BrN5O6 — CID 4627133

About 1-(4-bromophenyl)-6-imino-8-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

1-(4-bromophenyl)-6-imino-8-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 4627133) has the molecular formula C23H14BrN5O6 and a molecular weight of 536.30 g/mol. Its IUPAC name is 1-(4-bromophenyl)-6-imino-8-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-6-imino-8-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
• PubChem CID: 4627133
• Molecular Formula: C23H14BrN5O6
• Molecular Weight: 536.30 g/mol
• Exact Mass: 535.01
• IUPAC Name: 1-(4-bromophenyl)-6-imino-8-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
• SMILES: [H]/N=C1\OC2(c3ccc(Br)cc3)OC(c3cc4c(cc3[N+](=O)[O-])OCO4)C(C#N)(C#N)C1(C#N)C2C
• InChI: InChI=1S/C23H14BrN5O6/c1-12-22(10-27)20(28)35-23(12,13-2-4-14(24)5-3-13)34-19(21(22,8-25)9-26)15-6-17-18(33-11-32-17)7-16(15)29(30)31/h2-7,12,19,28H,11H2,1H3/b28-20-
• InChIKey: XOEDVSRYQOGTGW-RRAHZORUSA-N
• XLogP: 4.20
• TPSA: 175.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.30
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'imine_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 1-(4-bromophenyl)-6-imino-8-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?

The IUPAC name of 1-(4-bromophenyl)-6-imino-8-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 4627133) is 1-(4-bromophenyl)-6-imino-8-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

What is the SMILES notation for 1-(4-bromophenyl)-6-imino-8-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?

The canonical SMILES for 1-(4-bromophenyl)-6-imino-8-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\OC2(c3ccc(Br)cc3)OC(c3cc4c(cc3[N+](=O)[O-])OCO4)C(C#N)(C#N)C1(C#N)C2C.

What is the InChIKey of 1-(4-bromophenyl)-6-imino-8-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?

The InChIKey is XOEDVSRYQOGTGW-RRAHZORUSA-N. The full InChI is InChI=1S/C23H14BrN5O6/c1-12-22(10-27)20(28)35-23(12,13-2-4-14(24)5-3-13)34-19(21(22,8-25)9-26)15-6-17-18(33-11-32-17)7-16(15)29(30)31/h2-7,12,19,28H,11H2,1H3/b28-20-.

What are the key properties of 1-(4-bromophenyl)-6-imino-8-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?

1-(4-bromophenyl)-6-imino-8-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 536.30 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)-6-imino-8-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 4627133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).