6-N-(4-bromophenyl)-5-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

C18H11BrN8O5 — CID 6251844

About 6-N-(4-bromophenyl)-5-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

6-N-(4-bromophenyl)-5-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (PubChem CID 6251844) has the molecular formula C18H11BrN8O5 and a molecular weight of 499.24 g/mol. Its IUPAC name is 6-N-(4-bromophenyl)-5-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.

Molecular Properties

• Compound Name: 6-N-(4-bromophenyl)-5-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• PubChem CID: 6251844
• Molecular Formula: C18H11BrN8O5
• Molecular Weight: 499.24 g/mol
• Exact Mass: 498.00
• IUPAC Name: 6-N-(4-bromophenyl)-5-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• SMILES: O=[N+]([O-])c1cc2c(cc1/C=N\Nc1nc3nonc3nc1Nc1ccc(Br)cc1)OCO2
• InChI: InChI=1S/C18H11BrN8O5/c19-10-1-3-11(4-2-10)21-15-16(23-18-17(22-15)25-32-26-18)24-20-7-9-5-13-14(31-8-30-13)6-12(9)27(28)29/h1-7H,8H2,(H,21,22,25)(H,23,24,26)/b20-7-
• InChIKey: KEUBQZDQKAYNCH-SCDVKCJHSA-N
• XLogP: 3.60
• TPSA: 162.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.24
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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 6-N-(4-bromophenyl)-5-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?

The IUPAC name of 6-N-(4-bromophenyl)-5-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (CID 6251844) is 6-N-(4-bromophenyl)-5-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.

What is the SMILES notation for 6-N-(4-bromophenyl)-5-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?

The canonical SMILES for 6-N-(4-bromophenyl)-5-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is O=[N+]([O-])c1cc2c(cc1/C=N\Nc1nc3nonc3nc1Nc1ccc(Br)cc1)OCO2.

What is the InChIKey of 6-N-(4-bromophenyl)-5-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?

The InChIKey is KEUBQZDQKAYNCH-SCDVKCJHSA-N. The full InChI is InChI=1S/C18H11BrN8O5/c19-10-1-3-11(4-2-10)21-15-16(23-18-17(22-15)25-32-26-18)24-20-7-9-5-13-14(31-8-30-13)6-12(9)27(28)29/h1-7H,8H2,(H,21,22,25)(H,23,24,26)/b20-7-.

What are the key properties of 6-N-(4-bromophenyl)-5-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?

6-N-(4-bromophenyl)-5-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine has a molecular weight of 499.24 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(4-bromophenyl)-5-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is sourced from PubChem (CID 6251844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).