2-(2-bromophenyl)-1-hydroxy-6-nitrobenzimidazole

C13H8BrN3O3 — CID 59754361

IUPAC2-(2-bromophenyl)-1-hydroxy-6-nitrobenzimidazole
SMILESO=[N+]([O-])c1ccc2nc(-c3ccccc3Br)n(O)c2c1
InChIInChI=1S/C13H8BrN3O3/c14-10-4-2-1-3-9(10)13-15-11-6-5-8(17(19)20)7-12(11)16(13)18/h1-7,18H
InChIKeyJPDDMPCNBOQBQB-UHFFFAOYSA-N
MW334.13 g/mol
LogP3.61
Rot. Bonds2

About 2-(2-bromophenyl)-1-hydroxy-6-nitrobenzimidazole

2-(2-bromophenyl)-1-hydroxy-6-nitrobenzimidazole (PubChem CID 59754361) has the molecular formula C13H8BrN3O3 and a molecular weight of 334.13 g/mol. Its IUPAC name is 2-(2-bromophenyl)-1-hydroxy-6-nitrobenzimidazole.

Molecular Properties

Compound Name2-(2-bromophenyl)-1-hydroxy-6-nitrobenzimidazole
PubChem CID59754361
Molecular FormulaC13H8BrN3O3
Molecular Weight334.13 g/mol
Exact Mass332.97
IUPAC Name2-(2-bromophenyl)-1-hydroxy-6-nitrobenzimidazole
SMILESO=[N+]([O-])c1ccc2nc(-c3ccccc3Br)n(O)c2c1
InChIInChI=1S/C13H8BrN3O3/c14-10-4-2-1-3-9(10)13-15-11-6-5-8(17(19)20)7-12(11)16(13)18/h1-7,18H
InChIKeyJPDDMPCNBOQBQB-UHFFFAOYSA-N
XLogP3.61
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.13
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-1-hydroxy-6-nitrobenzimidazole?
The IUPAC name of 2-(2-bromophenyl)-1-hydroxy-6-nitrobenzimidazole (CID 59754361) is 2-(2-bromophenyl)-1-hydroxy-6-nitrobenzimidazole.
What is the SMILES notation for 2-(2-bromophenyl)-1-hydroxy-6-nitrobenzimidazole?
The canonical SMILES for 2-(2-bromophenyl)-1-hydroxy-6-nitrobenzimidazole is O=[N+]([O-])c1ccc2nc(-c3ccccc3Br)n(O)c2c1.
What is the InChIKey of 2-(2-bromophenyl)-1-hydroxy-6-nitrobenzimidazole?
The InChIKey is JPDDMPCNBOQBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN3O3/c14-10-4-2-1-3-9(10)13-15-11-6-5-8(17(19)20)7-12(11)16(13)18/h1-7,18H.
What are the key properties of 2-(2-bromophenyl)-1-hydroxy-6-nitrobenzimidazole?
2-(2-bromophenyl)-1-hydroxy-6-nitrobenzimidazole has a molecular weight of 334.13 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-1-hydroxy-6-nitrobenzimidazole is sourced from PubChem (CID 59754361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).