1-hydroxy-6-nitro-2-phenylbenzimidazole

C13H9N3O3 — CID 1477015

IUPAC1-hydroxy-6-nitro-2-phenylbenzimidazole
SMILESO=[N+]([O-])c1ccc2nc(-c3ccccc3)n(O)c2c1
InChIInChI=1S/C13H9N3O3/c17-15-12-8-10(16(18)19)6-7-11(12)14-13(15)9-4-2-1-3-5-9/h1-8,17H
InChIKeyLGTQPMJREMHZJV-UHFFFAOYSA-N
MW255.23 g/mol
LogP2.85
Rot. Bonds2

About 1-hydroxy-6-nitro-2-phenylbenzimidazole

1-hydroxy-6-nitro-2-phenylbenzimidazole (PubChem CID 1477015) has the molecular formula C13H9N3O3 and a molecular weight of 255.23 g/mol. Its IUPAC name is 1-hydroxy-6-nitro-2-phenylbenzimidazole.

Molecular Properties

Compound Name1-hydroxy-6-nitro-2-phenylbenzimidazole
PubChem CID1477015
Molecular FormulaC13H9N3O3
Molecular Weight255.23 g/mol
Exact Mass255.06
IUPAC Name1-hydroxy-6-nitro-2-phenylbenzimidazole
SMILESO=[N+]([O-])c1ccc2nc(-c3ccccc3)n(O)c2c1
InChIInChI=1S/C13H9N3O3/c17-15-12-8-10(16(18)19)6-7-11(12)14-13(15)9-4-2-1-3-5-9/h1-8,17H
InChIKeyLGTQPMJREMHZJV-UHFFFAOYSA-N
XLogP2.85
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 52.85
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 1-hydroxy-6-nitro-2-phenylbenzimidazole?
The IUPAC name of 1-hydroxy-6-nitro-2-phenylbenzimidazole (CID 1477015) is 1-hydroxy-6-nitro-2-phenylbenzimidazole.
What is the SMILES notation for 1-hydroxy-6-nitro-2-phenylbenzimidazole?
The canonical SMILES for 1-hydroxy-6-nitro-2-phenylbenzimidazole is O=[N+]([O-])c1ccc2nc(-c3ccccc3)n(O)c2c1.
What is the InChIKey of 1-hydroxy-6-nitro-2-phenylbenzimidazole?
The InChIKey is LGTQPMJREMHZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3/c17-15-12-8-10(16(18)19)6-7-11(12)14-13(15)9-4-2-1-3-5-9/h1-8,17H.
What are the key properties of 1-hydroxy-6-nitro-2-phenylbenzimidazole?
1-hydroxy-6-nitro-2-phenylbenzimidazole has a molecular weight of 255.23 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-6-nitro-2-phenylbenzimidazole is sourced from PubChem (CID 1477015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).