4-nitro-2-phenyl-1H-benzimidazole

C13H9N3O2 — CID 3495719

IUPAC4-nitro-2-phenyl-1H-benzimidazole
SMILESO=[N+]([O-])c1cccc2[nH]c(-c3ccccc3)nc12
InChIInChI=1S/C13H9N3O2/c17-16(18)11-8-4-7-10-12(11)15-13(14-10)9-5-2-1-3-6-9/h1-8H,(H,14,15)
InChIKeyHRAGTSPOYPGEHP-UHFFFAOYSA-N
MW239.23 g/mol
LogP3.14
Rot. Bonds2

About 4-nitro-2-phenyl-1H-benzimidazole

4-nitro-2-phenyl-1H-benzimidazole (PubChem CID 3495719) has the molecular formula C13H9N3O2 and a molecular weight of 239.23 g/mol. Its IUPAC name is 4-nitro-2-phenyl-1H-benzimidazole.

Molecular Properties

Compound Name4-nitro-2-phenyl-1H-benzimidazole
PubChem CID3495719
Molecular FormulaC13H9N3O2
Molecular Weight239.23 g/mol
Exact Mass239.07
IUPAC Name4-nitro-2-phenyl-1H-benzimidazole
SMILESO=[N+]([O-])c1cccc2[nH]c(-c3ccccc3)nc12
InChIInChI=1S/C13H9N3O2/c17-16(18)11-8-4-7-10-12(11)15-13(14-10)9-5-2-1-3-6-9/h1-8H,(H,14,15)
InChIKeyHRAGTSPOYPGEHP-UHFFFAOYSA-N
XLogP3.14
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

methyl 4-(4-nitro-1H-benzimidazol-2-yl)benzoate
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N-methyl-4-nitro-1H-benzimidazol-2-amine
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2-ethylsulfonyl-4-nitro-1H-benzimidazole
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4-nitro-N-propan-2-yl-1H-benzimidazol-2-amine
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Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-phenyl-1H-benzimidazole?
The IUPAC name of 4-nitro-2-phenyl-1H-benzimidazole (CID 3495719) is 4-nitro-2-phenyl-1H-benzimidazole.
What is the SMILES notation for 4-nitro-2-phenyl-1H-benzimidazole?
The canonical SMILES for 4-nitro-2-phenyl-1H-benzimidazole is O=[N+]([O-])c1cccc2[nH]c(-c3ccccc3)nc12.
What is the InChIKey of 4-nitro-2-phenyl-1H-benzimidazole?
The InChIKey is HRAGTSPOYPGEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O2/c17-16(18)11-8-4-7-10-12(11)15-13(14-10)9-5-2-1-3-6-9/h1-8H,(H,14,15).
What are the key properties of 4-nitro-2-phenyl-1H-benzimidazole?
4-nitro-2-phenyl-1H-benzimidazole has a molecular weight of 239.23 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-phenyl-1H-benzimidazole is sourced from PubChem (CID 3495719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).