6-nitro-2-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole

C16H12N6O4 — CID 3096135

IUPAC6-nitro-2-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc2nc(CCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1
InChIInChI=1S/C16H12N6O4/c23-21(24)9-1-3-11-13(7-9)19-15(17-11)5-6-16-18-12-4-2-10(22(25)26)8-14(12)20-16/h1-4,7-8H,5-6H2,(H,17,19)(H,18,20)
InChIKeyBOXGNPCIGUQGGE-UHFFFAOYSA-N
MW352.31 g/mol
LogP3.04
Rot. Bonds5

About 6-nitro-2-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole

6-nitro-2-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole (PubChem CID 3096135) has the molecular formula C16H12N6O4 and a molecular weight of 352.31 g/mol. Its IUPAC name is 6-nitro-2-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-nitro-2-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole
PubChem CID3096135
Molecular FormulaC16H12N6O4
Molecular Weight352.31 g/mol
Exact Mass352.09
IUPAC Name6-nitro-2-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc2nc(CCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1
InChIInChI=1S/C16H12N6O4/c23-21(24)9-1-3-11-13(7-9)19-15(17-11)5-6-16-18-12-4-2-10(22(25)26)8-14(12)20-16/h1-4,7-8H,5-6H2,(H,17,19)(H,18,20)
InChIKeyBOXGNPCIGUQGGE-UHFFFAOYSA-N
XLogP3.04
TPSA143.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-nitro-2-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole?
The IUPAC name of 6-nitro-2-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole (CID 3096135) is 6-nitro-2-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole.
What is the SMILES notation for 6-nitro-2-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole?
The canonical SMILES for 6-nitro-2-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole is O=[N+]([O-])c1ccc2nc(CCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1.
What is the InChIKey of 6-nitro-2-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole?
The InChIKey is BOXGNPCIGUQGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6O4/c23-21(24)9-1-3-11-13(7-9)19-15(17-11)5-6-16-18-12-4-2-10(22(25)26)8-14(12)20-16/h1-4,7-8H,5-6H2,(H,17,19)(H,18,20).
What are the key properties of 6-nitro-2-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole?
6-nitro-2-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole has a molecular weight of 352.31 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole is sourced from PubChem (CID 3096135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).