2-benzyl-6-nitro-1H-benzimidazole

C14H11N3O2 — CID 23578

IUPAC2-benzyl-6-nitro-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc2nc(Cc3ccccc3)[nH]c2c1
InChIInChI=1S/C14H11N3O2/c18-17(19)11-6-7-12-13(9-11)16-14(15-12)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,15,16)
InChIKeyUMWIVOZCYNITGG-UHFFFAOYSA-N
MW253.26 g/mol
LogP3.06
Rot. Bonds3

About 2-benzyl-6-nitro-1H-benzimidazole

2-benzyl-6-nitro-1H-benzimidazole (PubChem CID 23578) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-benzyl-6-nitro-1H-benzimidazole.

Molecular Properties

Compound Name2-benzyl-6-nitro-1H-benzimidazole
PubChem CID23578
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Name2-benzyl-6-nitro-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc2nc(Cc3ccccc3)[nH]c2c1
InChIInChI=1S/C14H11N3O2/c18-17(19)11-6-7-12-13(9-11)16-14(15-12)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,15,16)
InChIKeyUMWIVOZCYNITGG-UHFFFAOYSA-N
XLogP3.06
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 53.06
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

5-Nitrobenzimidazole
CID 7195
Bendazol
CID 12132
2-Phenylbenzimidazole
CID 12855
1H-Benzimidazol-6-amine, 2-(4-aminophenyl)-
CID 24260
4-(1H-1,3-benzodiazol-2-yl)aniline
CID 345677
2-(4-Fluoro-phenyl)-1H-benzoimidazole
CID 101259
2-(1H-benzimidazol-2-yl)aniline
CID 79869
2-Methyl-5-nitrobenzimidazole
CID 74524
6-Nitro-2-(2-pyridyl)benzimidazole
CID 100489
6-Nitro-2-(trifluoromethyl)-1H-benzimidazole
CID 67595
2-Guanidino-5-nitrobenzimidazole
CID 3246448
2-(2-Methylphenyl)-1H-benzimidazole
CID 200946

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-nitro-1H-benzimidazole?
The IUPAC name of 2-benzyl-6-nitro-1H-benzimidazole (CID 23578) is 2-benzyl-6-nitro-1H-benzimidazole.
What is the SMILES notation for 2-benzyl-6-nitro-1H-benzimidazole?
The canonical SMILES for 2-benzyl-6-nitro-1H-benzimidazole is O=[N+]([O-])c1ccc2nc(Cc3ccccc3)[nH]c2c1.
What is the InChIKey of 2-benzyl-6-nitro-1H-benzimidazole?
The InChIKey is UMWIVOZCYNITGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2/c18-17(19)11-6-7-12-13(9-11)16-14(15-12)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,15,16).
What are the key properties of 2-benzyl-6-nitro-1H-benzimidazole?
2-benzyl-6-nitro-1H-benzimidazole has a molecular weight of 253.26 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-nitro-1H-benzimidazole is sourced from PubChem (CID 23578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).