4-iodo-5-nitro-1H-imidazole

C3H2IN3O2 — CID 135449449

IUPAC4-iodo-5-nitro-1H-imidazole
SMILESO=[N+]([O-])c1[nH]cnc1I
InChIInChI=1S/C3H2IN3O2/c4-2-3(7(8)9)6-1-5-2/h1H,(H,5,6)
InChIKeyCHZYQLYIYFQCKZ-UHFFFAOYSA-N
MW238.97 g/mol
LogP0.92
Rot. Bonds1

About 4-iodo-5-nitro-1H-imidazole

4-iodo-5-nitro-1H-imidazole (PubChem CID 135449449) has the molecular formula C3H2IN3O2 and a molecular weight of 238.97 g/mol. Its IUPAC name is 4-iodo-5-nitro-1H-imidazole.

Molecular Properties

Compound Name4-iodo-5-nitro-1H-imidazole
PubChem CID135449449
Molecular FormulaC3H2IN3O2
Molecular Weight238.97 g/mol
Exact Mass238.92
IUPAC Name4-iodo-5-nitro-1H-imidazole
SMILESO=[N+]([O-])c1[nH]cnc1I
InChIInChI=1S/C3H2IN3O2/c4-2-3(7(8)9)6-1-5-2/h1H,(H,5,6)
InChIKeyCHZYQLYIYFQCKZ-UHFFFAOYSA-N
XLogP0.92
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.97
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-iodo-5-nitro-1H-imidazole?
The IUPAC name of 4-iodo-5-nitro-1H-imidazole (CID 135449449) is 4-iodo-5-nitro-1H-imidazole.
What is the SMILES notation for 4-iodo-5-nitro-1H-imidazole?
The canonical SMILES for 4-iodo-5-nitro-1H-imidazole is O=[N+]([O-])c1[nH]cnc1I.
What is the InChIKey of 4-iodo-5-nitro-1H-imidazole?
The InChIKey is CHZYQLYIYFQCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2IN3O2/c4-2-3(7(8)9)6-1-5-2/h1H,(H,5,6).
What are the key properties of 4-iodo-5-nitro-1H-imidazole?
4-iodo-5-nitro-1H-imidazole has a molecular weight of 238.97 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-5-nitro-1H-imidazole is sourced from PubChem (CID 135449449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).