6-nitro-2-(6-nitro-1H-benzimidazol-2-yl)-1H-benzimidazole

C14H8N6O4 — CID 4829324

IUPAC6-nitro-2-(6-nitro-1H-benzimidazol-2-yl)-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc2nc(-c3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1
InChIInChI=1S/C14H8N6O4/c21-19(22)7-1-3-9-11(5-7)17-13(15-9)14-16-10-4-2-8(20(23)24)6-12(10)18-14/h1-6H,(H,15,17)(H,16,18)
InChIKeySKHOHWLTKIOZNZ-UHFFFAOYSA-N
MW324.26 g/mol
LogP2.92
Rot. Bonds3

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

6-nitro-2-(6-nitro-1H-benzimidazol-2-yl)-1H-benzimidazole (PubChem CID 4829324) has the molecular formula C14H8N6O4 and a molecular weight of 324.26 g/mol. Its IUPAC name is 6-nitro-2-(6-nitro-1H-benzimidazol-2-yl)-1H-benzimidazole.

Molecular Properties

Compound Name6-nitro-2-(6-nitro-1H-benzimidazol-2-yl)-1H-benzimidazole
PubChem CID4829324
Molecular FormulaC14H8N6O4
Molecular Weight324.26 g/mol
Exact Mass324.06
IUPAC Name6-nitro-2-(6-nitro-1H-benzimidazol-2-yl)-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc2nc(-c3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1
InChIInChI=1S/C14H8N6O4/c21-19(22)7-1-3-9-11(5-7)17-13(15-9)14-16-10-4-2-8(20(23)24)6-12(10)18-14/h1-6H,(H,15,17)(H,16,18)
InChIKeySKHOHWLTKIOZNZ-UHFFFAOYSA-N
XLogP2.92
TPSA143.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 52.92
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-(6-nitro-1H-benzimidazol-2-yl)-1H-benzimidazole?
The IUPAC name of 6-nitro-2-(6-nitro-1H-benzimidazol-2-yl)-1H-benzimidazole (CID 4829324) is 6-nitro-2-(6-nitro-1H-benzimidazol-2-yl)-1H-benzimidazole.
What is the SMILES notation for 6-nitro-2-(6-nitro-1H-benzimidazol-2-yl)-1H-benzimidazole?
The canonical SMILES for 6-nitro-2-(6-nitro-1H-benzimidazol-2-yl)-1H-benzimidazole is O=[N+]([O-])c1ccc2nc(-c3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1.
What is the InChIKey of 6-nitro-2-(6-nitro-1H-benzimidazol-2-yl)-1H-benzimidazole?
The InChIKey is SKHOHWLTKIOZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N6O4/c21-19(22)7-1-3-9-11(5-7)17-13(15-9)14-16-10-4-2-8(20(23)24)6-12(10)18-14/h1-6H,(H,15,17)(H,16,18).
What are the key properties of 6-nitro-2-(6-nitro-1H-benzimidazol-2-yl)-1H-benzimidazole?
6-nitro-2-(6-nitro-1H-benzimidazol-2-yl)-1H-benzimidazole has a molecular weight of 324.26 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-(6-nitro-1H-benzimidazol-2-yl)-1H-benzimidazole is sourced from PubChem (CID 4829324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).