nitro-[4-[3-(4-nitroazanidyl-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]-1,2,5-oxadiazol-3-yl]azanide

C6HN11O6-2 — CID 177479222

About nitro-[4-[3-(4-nitroazanidyl-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]-1,2,5-oxadiazol-3-yl]azanide

nitro-[4-[3-(4-nitroazanidyl-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]-1,2,5-oxadiazol-3-yl]azanide (PubChem CID 177479222) has the molecular formula C6HN11O6-2 and a molecular weight of 323.15 g/mol. Its IUPAC name is nitro-[4-[3-(4-nitroazanidyl-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]-1,2,5-oxadiazol-3-yl]azanide.

Molecular Properties

• Compound Name: nitro-[4-[3-(4-nitroazanidyl-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]-1,2,5-oxadiazol-3-yl]azanide
• PubChem CID: 177479222
• Molecular Formula: C6HN11O6-2
• Molecular Weight: 323.15 g/mol
• Exact Mass: 323.01
• IUPAC Name: nitro-[4-[3-(4-nitroazanidyl-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]-1,2,5-oxadiazol-3-yl]azanide
• SMILES: O=[N+]([O-])[N-]c1nonc1-c1n[nH]c(-c2nonc2[N-][N+](=O)[O-])n1
• InChI: InChI=1S/C6HN11O6/c18-16(19)10-5-1(12-22-14-5)3-7-4(9-8-3)2-6(11-17(20)21)15-23-13-2/h(H-2,7,8,9,10,11,14,15)/q-2
• InChIKey: AAKIEVGMDCJZHQ-UHFFFAOYSA-N
• XLogP: 0.30
• TPSA: 233.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	323.15
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of nitro-[4-[3-(4-nitroazanidyl-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]-1,2,5-oxadiazol-3-yl]azanide?

The IUPAC name of nitro-[4-[3-(4-nitroazanidyl-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]-1,2,5-oxadiazol-3-yl]azanide (CID 177479222) is nitro-[4-[3-(4-nitroazanidyl-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]-1,2,5-oxadiazol-3-yl]azanide.

What is the SMILES notation for nitro-[4-[3-(4-nitroazanidyl-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]-1,2,5-oxadiazol-3-yl]azanide?

The canonical SMILES for nitro-[4-[3-(4-nitroazanidyl-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]-1,2,5-oxadiazol-3-yl]azanide is O=[N+]([O-])[N-]c1nonc1-c1n[nH]c(-c2nonc2[N-][N+](=O)[O-])n1.

What is the InChIKey of nitro-[4-[3-(4-nitroazanidyl-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]-1,2,5-oxadiazol-3-yl]azanide?

The InChIKey is AAKIEVGMDCJZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HN11O6/c18-16(19)10-5-1(12-22-14-5)3-7-4(9-8-3)2-6(11-17(20)21)15-23-13-2/h(H-2,7,8,9,10,11,14,15)/q-2.

What are the key properties of nitro-[4-[3-(4-nitroazanidyl-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]-1,2,5-oxadiazol-3-yl]azanide?

nitro-[4-[3-(4-nitroazanidyl-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]-1,2,5-oxadiazol-3-yl]azanide has a molecular weight of 323.15 g/mol, XLogP of 0.30, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for nitro-[4-[3-(4-nitroazanidyl-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]-1,2,5-oxadiazol-3-yl]azanide is sourced from PubChem (CID 177479222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).