4-nitro-1-(oxetan-2-yl)imidazole

C6H7N3O3 — CID 172838816

IUPAC4-nitro-1-(oxetan-2-yl)imidazole
SMILESO=[N+]([O-])c1cn(C2CCO2)cn1
InChIInChI=1S/C6H7N3O3/c10-9(11)5-3-8(4-7-5)6-1-2-12-6/h3-4,6H,1-2H2
InChIKeyWNDQFLXZHJEUND-UHFFFAOYSA-N
MW169.14 g/mol
LogP0.71
Rot. Bonds2

About 4-nitro-1-(oxetan-2-yl)imidazole

4-nitro-1-(oxetan-2-yl)imidazole (PubChem CID 172838816) has the molecular formula C6H7N3O3 and a molecular weight of 169.14 g/mol. Its IUPAC name is 4-nitro-1-(oxetan-2-yl)imidazole.

Molecular Properties

Compound Name4-nitro-1-(oxetan-2-yl)imidazole
PubChem CID172838816
Molecular FormulaC6H7N3O3
Molecular Weight169.14 g/mol
Exact Mass169.05
IUPAC Name4-nitro-1-(oxetan-2-yl)imidazole
SMILESO=[N+]([O-])c1cn(C2CCO2)cn1
InChIInChI=1S/C6H7N3O3/c10-9(11)5-3-8(4-7-5)6-1-2-12-6/h3-4,6H,1-2H2
InChIKeyWNDQFLXZHJEUND-UHFFFAOYSA-N
XLogP0.71
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-nitro-1-(oxetan-2-yl)imidazole 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 4-nitro-1-(oxetan-2-yl)imidazole?
The IUPAC name of 4-nitro-1-(oxetan-2-yl)imidazole (CID 172838816) is 4-nitro-1-(oxetan-2-yl)imidazole.
What is the SMILES notation for 4-nitro-1-(oxetan-2-yl)imidazole?
The canonical SMILES for 4-nitro-1-(oxetan-2-yl)imidazole is O=[N+]([O-])c1cn(C2CCO2)cn1.
What is the InChIKey of 4-nitro-1-(oxetan-2-yl)imidazole?
The InChIKey is WNDQFLXZHJEUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O3/c10-9(11)5-3-8(4-7-5)6-1-2-12-6/h3-4,6H,1-2H2.
What are the key properties of 4-nitro-1-(oxetan-2-yl)imidazole?
4-nitro-1-(oxetan-2-yl)imidazole has a molecular weight of 169.14 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-(oxetan-2-yl)imidazole is sourced from PubChem (CID 172838816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).