1-ethyl-5-nitrobenzimidazole

C9H9N3O2 — CID 3456454

IUPAC1-ethyl-5-nitrobenzimidazole
SMILESCCn1cnc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C9H9N3O2/c1-2-11-6-10-8-5-7(12(13)14)3-4-9(8)11/h3-6H,2H2,1H3
InChIKeyGINJOHOCISEINH-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.96
Rot. Bonds2

About 1-ethyl-5-nitrobenzimidazole

1-ethyl-5-nitrobenzimidazole (PubChem CID 3456454) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is 1-ethyl-5-nitrobenzimidazole.

Molecular Properties

Compound Name1-ethyl-5-nitrobenzimidazole
PubChem CID3456454
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Name1-ethyl-5-nitrobenzimidazole
SMILESCCn1cnc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C9H9N3O2/c1-2-11-6-10-8-5-7(12(13)14)3-4-9(8)11/h3-6H,2H2,1H3
InChIKeyGINJOHOCISEINH-UHFFFAOYSA-N
XLogP1.96
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.96
H-Bond Donors ≤ 50
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'}

Analyze 1-ethyl-5-nitrobenzimidazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-nitrobenzimidazole?
The IUPAC name of 1-ethyl-5-nitrobenzimidazole (CID 3456454) is 1-ethyl-5-nitrobenzimidazole.
What is the SMILES notation for 1-ethyl-5-nitrobenzimidazole?
The canonical SMILES for 1-ethyl-5-nitrobenzimidazole is CCn1cnc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-ethyl-5-nitrobenzimidazole?
The InChIKey is GINJOHOCISEINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c1-2-11-6-10-8-5-7(12(13)14)3-4-9(8)11/h3-6H,2H2,1H3.
What are the key properties of 1-ethyl-5-nitrobenzimidazole?
1-ethyl-5-nitrobenzimidazole has a molecular weight of 191.19 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-nitrobenzimidazole is sourced from PubChem (CID 3456454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).