6-nitro-1H-benzimidazole

C7H5N3O2 — CID 7195

IUPAC6-nitro-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc2nc[nH]c2c1
InChIInChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)
InChIKeyXPAZGLFMMUODDK-UHFFFAOYSA-N
MW163.14 g/mol
LogP1.47
Rot. Bonds1

About 6-nitro-1H-benzimidazole

6-nitro-1H-benzimidazole (PubChem CID 7195) has the molecular formula C7H5N3O2 and a molecular weight of 163.14 g/mol. Its IUPAC name is 6-nitro-1H-benzimidazole.

Molecular Properties

Compound Name6-nitro-1H-benzimidazole
PubChem CID7195
Molecular FormulaC7H5N3O2
Molecular Weight163.14 g/mol
Exact Mass163.04
IUPAC Name6-nitro-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc2nc[nH]c2c1
InChIInChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)
InChIKeyXPAZGLFMMUODDK-UHFFFAOYSA-N
XLogP1.47
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.14
LogP ≤ 51.47
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'}

Analyze 6-nitro-1H-benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzimidazole
CID 5798
2-Guanidino-5-nitrobenzimidazole
CID 3246448
2-Methyl-5-nitrobenzimidazole
CID 74524
6-Nitro-2-(2-pyridyl)benzimidazole
CID 100489
6-Nitro-2-(trifluoromethyl)-1H-benzimidazole
CID 67595
1H-Benzimidazole, 6-nitro-, nitrate (1:1)
CID 119743
6-Nitro-2-(phenylmethyl)-1H-benzimidazole
CID 23578
7-Aminobenzimidazole
CID 20329
5,6-Dimethyl-4-nitro-1H-benzo[d]imidazole
CID 2768815
1H-1,3-benzodiazole-5,6-diamine
CID 2773193
(5-nitro-1H-1,3-benzodiazol-2-yl)methanol
CID 3744471
2-Amino-5-nitrobenzimidazole
CID 5220052

Frequently Asked Questions

What is the IUPAC name of 6-nitro-1H-benzimidazole?
The IUPAC name of 6-nitro-1H-benzimidazole (CID 7195) is 6-nitro-1H-benzimidazole.
What is the SMILES notation for 6-nitro-1H-benzimidazole?
The canonical SMILES for 6-nitro-1H-benzimidazole is O=[N+]([O-])c1ccc2nc[nH]c2c1.
What is the InChIKey of 6-nitro-1H-benzimidazole?
The InChIKey is XPAZGLFMMUODDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9).
What are the key properties of 6-nitro-1H-benzimidazole?
6-nitro-1H-benzimidazole has a molecular weight of 163.14 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1H-benzimidazole is sourced from PubChem (CID 7195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).