Phenol, 4-(5-nitro-1H-benzimidazol-2-yl)-

C13H9N3O3 — CID 3096138

IUPAC4-(6-nitro-1H-benzimidazol-2-yl)phenol
SMILESC1=CC(=CC=C1C2=NC3=C(N2)C=C(C=C3)[N+](=O)[O-])O
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
LogP3.10
Rot. Bonds1

About Phenol, 4-(5-nitro-1H-benzimidazol-2-yl)-

Phenol, 4-(5-nitro-1H-benzimidazol-2-yl)- (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 NamePhenol, 4-(5-nitro-1H-benzimidazol-2-yl)-
PubChem CID3096138
Molecular FormulaC13H9N3O3
Molecular Weight255.23 g/mol
Exact Mass255.06
IUPAC Name4-(6-nitro-1H-benzimidazol-2-yl)phenol
SMILESC1=CC(=CC=C1C2=NC3=C(N2)C=C(C=C3)[N+](=O)[O-])O
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
XLogP3.10
TPSA94.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity339

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 53.10
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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Frequently Asked Questions

What is the IUPAC name of Phenol, 4-(5-nitro-1H-benzimidazol-2-yl)-?
The IUPAC name of Phenol, 4-(5-nitro-1H-benzimidazol-2-yl)- (CID 3096138) is 4-(6-nitro-1H-benzimidazol-2-yl)phenol.
What is the SMILES notation for Phenol, 4-(5-nitro-1H-benzimidazol-2-yl)-?
The canonical SMILES for Phenol, 4-(5-nitro-1H-benzimidazol-2-yl)- is C1=CC(=CC=C1C2=NC3=C(N2)C=C(C=C3)[N+](=O)[O-])O.
What is the InChIKey of Phenol, 4-(5-nitro-1H-benzimidazol-2-yl)-?
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 Phenol, 4-(5-nitro-1H-benzimidazol-2-yl)-?
Phenol, 4-(5-nitro-1H-benzimidazol-2-yl)- has a molecular weight of 255.23 g/mol, XLogP of 3.10, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Phenol, 4-(5-nitro-1H-benzimidazol-2-yl)- is sourced from PubChem (CID 3096138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).