6-nitro-2-(4-phenoxyphenyl)-1H-benzimidazole

C19H13N3O3 — CID 11325003

IUPAC6-nitro-2-(4-phenoxyphenyl)-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc2nc(-c3ccc(Oc4ccccc4)cc3)[nH]c2c1
InChIInChI=1S/C19H13N3O3/c23-22(24)14-8-11-17-18(12-14)21-19(20-17)13-6-9-16(10-7-13)25-15-4-2-1-3-5-15/h1-12H,(H,20,21)
InChIKeyZBWXPJPIZQAKGA-UHFFFAOYSA-N
MW331.33 g/mol
LogP4.93
Rot. Bonds4

About 6-nitro-2-(4-phenoxyphenyl)-1H-benzimidazole

6-nitro-2-(4-phenoxyphenyl)-1H-benzimidazole (PubChem CID 11325003) has the molecular formula C19H13N3O3 and a molecular weight of 331.33 g/mol. Its IUPAC name is 6-nitro-2-(4-phenoxyphenyl)-1H-benzimidazole.

Molecular Properties

Compound Name6-nitro-2-(4-phenoxyphenyl)-1H-benzimidazole
PubChem CID11325003
Molecular FormulaC19H13N3O3
Molecular Weight331.33 g/mol
Exact Mass331.10
IUPAC Name6-nitro-2-(4-phenoxyphenyl)-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc2nc(-c3ccc(Oc4ccccc4)cc3)[nH]c2c1
InChIInChI=1S/C19H13N3O3/c23-22(24)14-8-11-17-18(12-14)21-19(20-17)13-6-9-16(10-7-13)25-15-4-2-1-3-5-15/h1-12H,(H,20,21)
InChIKeyZBWXPJPIZQAKGA-UHFFFAOYSA-N
XLogP4.93
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-phenoxyphenyl)-1H-benzimidazole?
The IUPAC name of 6-nitro-2-(4-phenoxyphenyl)-1H-benzimidazole (CID 11325003) is 6-nitro-2-(4-phenoxyphenyl)-1H-benzimidazole.
What is the SMILES notation for 6-nitro-2-(4-phenoxyphenyl)-1H-benzimidazole?
The canonical SMILES for 6-nitro-2-(4-phenoxyphenyl)-1H-benzimidazole is O=[N+]([O-])c1ccc2nc(-c3ccc(Oc4ccccc4)cc3)[nH]c2c1.
What is the InChIKey of 6-nitro-2-(4-phenoxyphenyl)-1H-benzimidazole?
The InChIKey is ZBWXPJPIZQAKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O3/c23-22(24)14-8-11-17-18(12-14)21-19(20-17)13-6-9-16(10-7-13)25-15-4-2-1-3-5-15/h1-12H,(H,20,21).
What are the key properties of 6-nitro-2-(4-phenoxyphenyl)-1H-benzimidazole?
6-nitro-2-(4-phenoxyphenyl)-1H-benzimidazole has a molecular weight of 331.33 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-(4-phenoxyphenyl)-1H-benzimidazole is sourced from PubChem (CID 11325003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).