5,6-dinitro-2-(trifluoromethyl)-1H-benzimidazole

C8H3F3N4O4 — CID 16858

IUPAC5,6-dinitro-2-(trifluoromethyl)-1H-benzimidazole
SMILESO=[N+]([O-])c1cc2nc(C(F)(F)F)[nH]c2cc1[N+](=O)[O-]
InChIInChI=1S/C8H3F3N4O4/c9-8(10,11)7-12-3-1-5(14(16)17)6(15(18)19)2-4(3)13-7/h1-2H,(H,12,13)
InChIKeyOOJCWFWANPATNU-UHFFFAOYSA-N
MW276.13 g/mol
LogP2.40
Rot. Bonds2

About 5,6-dinitro-2-(trifluoromethyl)-1H-benzimidazole

5,6-dinitro-2-(trifluoromethyl)-1H-benzimidazole (PubChem CID 16858) has the molecular formula C8H3F3N4O4 and a molecular weight of 276.13 g/mol. Its IUPAC name is 5,6-dinitro-2-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name5,6-dinitro-2-(trifluoromethyl)-1H-benzimidazole
PubChem CID16858
Molecular FormulaC8H3F3N4O4
Molecular Weight276.13 g/mol
Exact Mass276.01
IUPAC Name5,6-dinitro-2-(trifluoromethyl)-1H-benzimidazole
SMILESO=[N+]([O-])c1cc2nc(C(F)(F)F)[nH]c2cc1[N+](=O)[O-]
InChIInChI=1S/C8H3F3N4O4/c9-8(10,11)7-12-3-1-5(14(16)17)6(15(18)19)2-4(3)13-7/h1-2H,(H,12,13)
InChIKeyOOJCWFWANPATNU-UHFFFAOYSA-N
XLogP2.40
TPSA114.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.13
LogP ≤ 52.40
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 5,6-dinitro-2-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 5,6-dinitro-2-(trifluoromethyl)-1H-benzimidazole (CID 16858) is 5,6-dinitro-2-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 5,6-dinitro-2-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 5,6-dinitro-2-(trifluoromethyl)-1H-benzimidazole is O=[N+]([O-])c1cc2nc(C(F)(F)F)[nH]c2cc1[N+](=O)[O-].
What is the InChIKey of 5,6-dinitro-2-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is OOJCWFWANPATNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F3N4O4/c9-8(10,11)7-12-3-1-5(14(16)17)6(15(18)19)2-4(3)13-7/h1-2H,(H,12,13).
What are the key properties of 5,6-dinitro-2-(trifluoromethyl)-1H-benzimidazole?
5,6-dinitro-2-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 276.13 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dinitro-2-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 16858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).