6-nitro-2-(3-nitrophenyl)-1H-benzimidazole

C13H8N4O4 — CID 624993

IUPAC6-nitro-2-(3-nitrophenyl)-1H-benzimidazole
SMILESO=[N+]([O-])c1cccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)c1
InChIInChI=1S/C13H8N4O4/c18-16(19)9-3-1-2-8(6-9)13-14-11-5-4-10(17(20)21)7-12(11)15-13/h1-7H,(H,14,15)
InChIKeyMIPOWFJJQUUMTF-UHFFFAOYSA-N
MW284.23 g/mol
LogP3.05
Rot. Bonds3

About 6-nitro-2-(3-nitrophenyl)-1H-benzimidazole

6-nitro-2-(3-nitrophenyl)-1H-benzimidazole (PubChem CID 624993) has the molecular formula C13H8N4O4 and a molecular weight of 284.23 g/mol. Its IUPAC name is 6-nitro-2-(3-nitrophenyl)-1H-benzimidazole.

Molecular Properties

Compound Name6-nitro-2-(3-nitrophenyl)-1H-benzimidazole
PubChem CID624993
Molecular FormulaC13H8N4O4
Molecular Weight284.23 g/mol
Exact Mass284.05
IUPAC Name6-nitro-2-(3-nitrophenyl)-1H-benzimidazole
SMILESO=[N+]([O-])c1cccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)c1
InChIInChI=1S/C13H8N4O4/c18-16(19)9-3-1-2-8(6-9)13-14-11-5-4-10(17(20)21)7-12(11)15-13/h1-7H,(H,14,15)
InChIKeyMIPOWFJJQUUMTF-UHFFFAOYSA-N
XLogP3.05
TPSA114.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-nitrophenyl)-1H-benzimidazole?
The IUPAC name of 6-nitro-2-(3-nitrophenyl)-1H-benzimidazole (CID 624993) is 6-nitro-2-(3-nitrophenyl)-1H-benzimidazole.
What is the SMILES notation for 6-nitro-2-(3-nitrophenyl)-1H-benzimidazole?
The canonical SMILES for 6-nitro-2-(3-nitrophenyl)-1H-benzimidazole is O=[N+]([O-])c1cccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)c1.
What is the InChIKey of 6-nitro-2-(3-nitrophenyl)-1H-benzimidazole?
The InChIKey is MIPOWFJJQUUMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O4/c18-16(19)9-3-1-2-8(6-9)13-14-11-5-4-10(17(20)21)7-12(11)15-13/h1-7H,(H,14,15).
What are the key properties of 6-nitro-2-(3-nitrophenyl)-1H-benzimidazole?
6-nitro-2-(3-nitrophenyl)-1H-benzimidazole has a molecular weight of 284.23 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-(3-nitrophenyl)-1H-benzimidazole is sourced from PubChem (CID 624993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).