2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide

C19H14N8O6 — CID 4186011

About 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide

2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide (PubChem CID 4186011) has the molecular formula C19H14N8O6 and a molecular weight of 450.37 g/mol. Its IUPAC name is 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
• PubChem CID: 4186011
• Molecular Formula: C19H14N8O6
• Molecular Weight: 450.37 g/mol
• Exact Mass: 450.10
• IUPAC Name: 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
• SMILES: Nc1nonc1-c1nc2ccccc2n1CC(=O)NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2
• InChI: InChI=1S/C19H14N8O6/c20-18-17(24-33-25-18)19-22-11-3-1-2-4-12(11)26(19)8-16(28)23-21-7-10-5-14-15(32-9-31-14)6-13(10)27(29)30/h1-7H,8-9H2,(H2,20,25)(H,23,28)
• InChIKey: JGMRFWPCGIVEGA-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 185.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.37
LogP ≤ 5	1.46
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 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?

The IUPAC name of 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide (CID 4186011) is 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide.

What is the SMILES notation for 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?

The canonical SMILES for 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide is Nc1nonc1-c1nc2ccccc2n1CC(=O)NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2.

What is the InChIKey of 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?

The InChIKey is JGMRFWPCGIVEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N8O6/c20-18-17(24-33-25-18)19-22-11-3-1-2-4-12(11)26(19)8-16(28)23-21-7-10-5-14-15(32-9-31-14)6-13(10)27(29)30/h1-7H,8-9H2,(H2,20,25)(H,23,28).

What are the key properties of 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?

2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide has a molecular weight of 450.37 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide is sourced from PubChem (CID 4186011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).