4-(6-nitro-1H-benzimidazol-2-yl)phenol

C13H9N3O3 — CID 3096138

IUPAC4-(6-nitro-1H-benzimidazol-2-yl)phenol
SMILESO=[N+]([O-])c1ccc2nc(-c3ccc(O)cc3)[nH]c2c1
InChIInChI=1S/C13H9N3O3/c17-10-4-1-8(2-5-10)13-14-11-6-3-9(16(18)19)7-12(11)15-13/h1-7,17H,(H,14,15)
InChIKeyQPAUGSYVFGVSOV-UHFFFAOYSA-N
MW255.23 g/mol
LogP2.84
Rot. Bonds2

About 4-(6-nitro-1H-benzimidazol-2-yl)phenol

4-(6-nitro-1H-benzimidazol-2-yl)phenol (PubChem CID 3096138) has the molecular formula C13H9N3O3 and a molecular weight of 255.23 g/mol. Its IUPAC name is 4-(6-nitro-1H-benzimidazol-2-yl)phenol.

Molecular Properties

Compound Name4-(6-nitro-1H-benzimidazol-2-yl)phenol
PubChem CID3096138
Molecular FormulaC13H9N3O3
Molecular Weight255.23 g/mol
Exact Mass255.06
IUPAC Name4-(6-nitro-1H-benzimidazol-2-yl)phenol
SMILESO=[N+]([O-])c1ccc2nc(-c3ccc(O)cc3)[nH]c2c1
InChIInChI=1S/C13H9N3O3/c17-10-4-1-8(2-5-10)13-14-11-6-3-9(16(18)19)7-12(11)15-13/h1-7,17H,(H,14,15)
InChIKeyQPAUGSYVFGVSOV-UHFFFAOYSA-N
XLogP2.84
TPSA92.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 52.84
H-Bond Donors ≤ 52
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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Related Compounds

Bisbenzimidazole
CID 2392
2-(2'-Hydroxyphenyl)benzimidazole
CID 18075
Cra_1144
CID 1506
3-(1H-Benzoimidazol-2-yl)-phenol
CID 763204
6-nitro-2-[(4-phenoxyphenyl)methyl]-1H-benzimidazole
CID 9950054
1H-Benzimidazole, 5-nitro-2-phenyl-
CID 759399
2-(4-methoxyphenyl)-5-nitro-1H-benzimidazole
CID 895866
Benzimidazole derivative 3
CID 5268800
2-Methoxy-4-(6-nitro-1H-benzo[D]imidazol-2-YL)phenol
CID 4460926
2-(2-Hydroxy-5-nitro-phenyl)-1H-benzoimidazole-5-carboxamidine
CID 135407736
5-Nitro-2-(4-phenoxy-phenyl)-1H-benzoimidazole
CID 11325003
2-(4-Phenoxy-phenyl)-1H-benzoimidazol-5-ylamine
CID 11407345

Frequently Asked Questions

What is the IUPAC name of 4-(6-nitro-1H-benzimidazol-2-yl)phenol?
The IUPAC name of 4-(6-nitro-1H-benzimidazol-2-yl)phenol (CID 3096138) is 4-(6-nitro-1H-benzimidazol-2-yl)phenol.
What is the SMILES notation for 4-(6-nitro-1H-benzimidazol-2-yl)phenol?
The canonical SMILES for 4-(6-nitro-1H-benzimidazol-2-yl)phenol is O=[N+]([O-])c1ccc2nc(-c3ccc(O)cc3)[nH]c2c1.
What is the InChIKey of 4-(6-nitro-1H-benzimidazol-2-yl)phenol?
The InChIKey is QPAUGSYVFGVSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3/c17-10-4-1-8(2-5-10)13-14-11-6-3-9(16(18)19)7-12(11)15-13/h1-7,17H,(H,14,15).
What are the key properties of 4-(6-nitro-1H-benzimidazol-2-yl)phenol?
4-(6-nitro-1H-benzimidazol-2-yl)phenol has a molecular weight of 255.23 g/mol, XLogP of 2.84, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-nitro-1H-benzimidazol-2-yl)phenol is sourced from PubChem (CID 3096138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).