2-[[2-(2-hydroxy-5-nitrophenyl)benzimidazol-1-yl]methyl]-4-nitrophenol

C20H14N4O6 — CID 137287699

IUPAC2-[[2-(2-hydroxy-5-nitrophenyl)benzimidazol-1-yl]methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(Cn2c(-c3cc([N+](=O)[O-])ccc3O)nc3ccccc32)c1
InChIInChI=1S/C20H14N4O6/c25-18-7-5-13(23(27)28)9-12(18)11-22-17-4-2-1-3-16(17)21-20(22)15-10-14(24(29)30)6-8-19(15)26/h1-10,25-26H,11H2
InChIKeyVVBZUZPEYXQNSD-UHFFFAOYSA-N
MW406.35 g/mol
LogP3.98
Rot. Bonds5

About 2-[[2-(2-hydroxy-5-nitrophenyl)benzimidazol-1-yl]methyl]-4-nitrophenol

2-[[2-(2-hydroxy-5-nitrophenyl)benzimidazol-1-yl]methyl]-4-nitrophenol (PubChem CID 137287699) has the molecular formula C20H14N4O6 and a molecular weight of 406.35 g/mol. Its IUPAC name is 2-[[2-(2-hydroxy-5-nitrophenyl)benzimidazol-1-yl]methyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[[2-(2-hydroxy-5-nitrophenyl)benzimidazol-1-yl]methyl]-4-nitrophenol
PubChem CID137287699
Molecular FormulaC20H14N4O6
Molecular Weight406.35 g/mol
Exact Mass406.09
IUPAC Name2-[[2-(2-hydroxy-5-nitrophenyl)benzimidazol-1-yl]methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(Cn2c(-c3cc([N+](=O)[O-])ccc3O)nc3ccccc32)c1
InChIInChI=1S/C20H14N4O6/c25-18-7-5-13(23(27)28)9-12(18)11-22-17-4-2-1-3-16(17)21-20(22)15-10-14(24(29)30)6-8-19(15)26/h1-10,25-26H,11H2
InChIKeyVVBZUZPEYXQNSD-UHFFFAOYSA-N
XLogP3.98
TPSA144.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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

4-(2-phenyl-1H-benzo[d]imidazol-1-yl)phenol
CID 44405888
2-[1-(2-hydroxybenzyl)-1H-benzimidazol-2-yl]phenol
CID 682797
(E)-2-(((2-(hydroxymethyl)-1H-benzo[d]imidazol-1-yl)imino)methyl)-4-nitrophenol
CID 135630185
2-[[(1-Prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol
CID 890291
2-(((1-(2-(piperidin-1-yl)ethyl)-1H-benzo[d]imidazol-2-yl)amino)methyl)phenol
CID 1090110
2-(2-Hydroxy-5-nitro-phenyl)-1H-benzoimidazole-5-carboxamidine
CID 135407736
6-methyl-1-phenyl-1H-1,3-benzodiazol-5-ol
CID 5328529
(2Z)-3-hydroxy-2-(1-methyl-1H-1,3-benzodiazol-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 2857591
2-{[(1-methyl-1H-benzimidazol-2-yl)amino]methyl}phenol
CID 715137
2-{[(1-butyl-1H-benzimidazol-2-yl)amino]methyl}phenol
CID 2901315
2-(1,2,3,4-Tetrahydro-[1,2,4]triazino[4,5-a]benzimidazol-1-yl)phenol
CID 60165522
2-[[(1-Propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol
CID 709553

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-hydroxy-5-nitrophenyl)benzimidazol-1-yl]methyl]-4-nitrophenol?
The IUPAC name of 2-[[2-(2-hydroxy-5-nitrophenyl)benzimidazol-1-yl]methyl]-4-nitrophenol (CID 137287699) is 2-[[2-(2-hydroxy-5-nitrophenyl)benzimidazol-1-yl]methyl]-4-nitrophenol.
What is the SMILES notation for 2-[[2-(2-hydroxy-5-nitrophenyl)benzimidazol-1-yl]methyl]-4-nitrophenol?
The canonical SMILES for 2-[[2-(2-hydroxy-5-nitrophenyl)benzimidazol-1-yl]methyl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(Cn2c(-c3cc([N+](=O)[O-])ccc3O)nc3ccccc32)c1.
What is the InChIKey of 2-[[2-(2-hydroxy-5-nitrophenyl)benzimidazol-1-yl]methyl]-4-nitrophenol?
The InChIKey is VVBZUZPEYXQNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O6/c25-18-7-5-13(23(27)28)9-12(18)11-22-17-4-2-1-3-16(17)21-20(22)15-10-14(24(29)30)6-8-19(15)26/h1-10,25-26H,11H2.
What are the key properties of 2-[[2-(2-hydroxy-5-nitrophenyl)benzimidazol-1-yl]methyl]-4-nitrophenol?
2-[[2-(2-hydroxy-5-nitrophenyl)benzimidazol-1-yl]methyl]-4-nitrophenol has a molecular weight of 406.35 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-hydroxy-5-nitrophenyl)benzimidazol-1-yl]methyl]-4-nitrophenol is sourced from PubChem (CID 137287699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).