1-hydroxy-6-nitro-2-[3-(trifluoromethoxy)phenyl]benzimidazole

C14H8F3N3O4 — CID 11405030

IUPAC1-hydroxy-6-nitro-2-[3-(trifluoromethoxy)phenyl]benzimidazole
SMILESO=[N+]([O-])c1ccc2nc(-c3cccc(OC(F)(F)F)c3)n(O)c2c1
InChIInChI=1S/C14H8F3N3O4/c15-14(16,17)24-10-3-1-2-8(6-10)13-18-11-5-4-9(20(22)23)7-12(11)19(13)21/h1-7,21H
InChIKeyAAONBMMBWRJJRZ-UHFFFAOYSA-N
MW339.23 g/mol
LogP3.75
Rot. Bonds3

About 1-hydroxy-6-nitro-2-[3-(trifluoromethoxy)phenyl]benzimidazole

1-hydroxy-6-nitro-2-[3-(trifluoromethoxy)phenyl]benzimidazole (PubChem CID 11405030) has the molecular formula C14H8F3N3O4 and a molecular weight of 339.23 g/mol. Its IUPAC name is 1-hydroxy-6-nitro-2-[3-(trifluoromethoxy)phenyl]benzimidazole.

Molecular Properties

Compound Name1-hydroxy-6-nitro-2-[3-(trifluoromethoxy)phenyl]benzimidazole
PubChem CID11405030
Molecular FormulaC14H8F3N3O4
Molecular Weight339.23 g/mol
Exact Mass339.05
IUPAC Name1-hydroxy-6-nitro-2-[3-(trifluoromethoxy)phenyl]benzimidazole
SMILESO=[N+]([O-])c1ccc2nc(-c3cccc(OC(F)(F)F)c3)n(O)c2c1
InChIInChI=1S/C14H8F3N3O4/c15-14(16,17)24-10-3-1-2-8(6-10)13-18-11-5-4-9(20(22)23)7-12(11)19(13)21/h1-7,21H
InChIKeyAAONBMMBWRJJRZ-UHFFFAOYSA-N
XLogP3.75
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-2-(4-methylphenyl)-6-nitrobenzimidazole
CID 59754379
1-hydroxy-6-nitro-2-pyridin-4-ylbenzimidazole
CID 59754587
2-(4-chlorophenyl)-1-hydroxy-6-nitrobenzimidazole
CID 1476973
1-hydroxy-2-(3-methoxy-4-methylphenyl)-6-nitrobenzimidazole
CID 59754393
1-hydroxy-6-nitro-2-(3,4,5-trimethoxyphenyl)benzimidazole
CID 11163755
2-(2-bromophenyl)-1-hydroxy-6-nitrobenzimidazole
CID 59754361
4-nitro-6-[3-(trifluoromethoxy)phenyl]pyridine-2-carbonitrile
CID 71415579
3-fluoro-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]benzamide
CID 11589237
7-nitro-4-[3-(trifluoromethoxy)phenyl]-2H-phthalazin-1-one
CID 22079268
1-hydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-6-nitrobenzimidazole
CID 11382629
2-(1-hydroxy-6-nitrobenzimidazol-2-yl)-1,3-thiazole
CID 10332908
N-[2-[3-(aminomethyl)phenyl]-3-hydroxybenzimidazol-5-yl]methanimine oxide
CID 58673858

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-6-nitro-2-[3-(trifluoromethoxy)phenyl]benzimidazole?
The IUPAC name of 1-hydroxy-6-nitro-2-[3-(trifluoromethoxy)phenyl]benzimidazole (CID 11405030) is 1-hydroxy-6-nitro-2-[3-(trifluoromethoxy)phenyl]benzimidazole.
What is the SMILES notation for 1-hydroxy-6-nitro-2-[3-(trifluoromethoxy)phenyl]benzimidazole?
The canonical SMILES for 1-hydroxy-6-nitro-2-[3-(trifluoromethoxy)phenyl]benzimidazole is O=[N+]([O-])c1ccc2nc(-c3cccc(OC(F)(F)F)c3)n(O)c2c1.
What is the InChIKey of 1-hydroxy-6-nitro-2-[3-(trifluoromethoxy)phenyl]benzimidazole?
The InChIKey is AAONBMMBWRJJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O4/c15-14(16,17)24-10-3-1-2-8(6-10)13-18-11-5-4-9(20(22)23)7-12(11)19(13)21/h1-7,21H.
What are the key properties of 1-hydroxy-6-nitro-2-[3-(trifluoromethoxy)phenyl]benzimidazole?
1-hydroxy-6-nitro-2-[3-(trifluoromethoxy)phenyl]benzimidazole has a molecular weight of 339.23 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-6-nitro-2-[3-(trifluoromethoxy)phenyl]benzimidazole is sourced from PubChem (CID 11405030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).