4-nitro-1-(oxetan-3-yl)imidazole

C6H7N3O3 — CID 86684519

IUPAC4-nitro-1-(oxetan-3-yl)imidazole
SMILESO=[N+]([O-])c1cn(C2COC2)cn1
InChIInChI=1S/C6H7N3O3/c10-9(11)6-1-8(4-7-6)5-2-12-3-5/h1,4-5H,2-3H2
InChIKeyRPNVHWAIMLTTCU-UHFFFAOYSA-N
MW169.14 g/mol
LogP0.36
Rot. Bonds2

About 4-nitro-1-(oxetan-3-yl)imidazole

4-nitro-1-(oxetan-3-yl)imidazole (PubChem CID 86684519) has the molecular formula C6H7N3O3 and a molecular weight of 169.14 g/mol. Its IUPAC name is 4-nitro-1-(oxetan-3-yl)imidazole.

Molecular Properties

Compound Name4-nitro-1-(oxetan-3-yl)imidazole
PubChem CID86684519
Molecular FormulaC6H7N3O3
Molecular Weight169.14 g/mol
Exact Mass169.05
IUPAC Name4-nitro-1-(oxetan-3-yl)imidazole
SMILESO=[N+]([O-])c1cn(C2COC2)cn1
InChIInChI=1S/C6H7N3O3/c10-9(11)6-1-8(4-7-6)5-2-12-3-5/h1,4-5H,2-3H2
InChIKeyRPNVHWAIMLTTCU-UHFFFAOYSA-N
XLogP0.36
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 ≤ 50.36
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-(oxetan-3-yl)imidazole?
The IUPAC name of 4-nitro-1-(oxetan-3-yl)imidazole (CID 86684519) is 4-nitro-1-(oxetan-3-yl)imidazole.
What is the SMILES notation for 4-nitro-1-(oxetan-3-yl)imidazole?
The canonical SMILES for 4-nitro-1-(oxetan-3-yl)imidazole is O=[N+]([O-])c1cn(C2COC2)cn1.
What is the InChIKey of 4-nitro-1-(oxetan-3-yl)imidazole?
The InChIKey is RPNVHWAIMLTTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O3/c10-9(11)6-1-8(4-7-6)5-2-12-3-5/h1,4-5H,2-3H2.
What are the key properties of 4-nitro-1-(oxetan-3-yl)imidazole?
4-nitro-1-(oxetan-3-yl)imidazole has a molecular weight of 169.14 g/mol, XLogP of 0.36, 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-3-yl)imidazole is sourced from PubChem (CID 86684519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).