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

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Basic information

CAS: 76529-48-1
Standard SMILES: O=[N+]([O-])c1[nH]cnc1I
InChIKey: CHZYQLYIYFQCKZ-UHFFFAOYSA-N
Molecular formula: C3H2IN3O2
Average molar mass: 238.97 g/mol
Monoisotopic mass: 238.91917

Names & identifiers

Preferred name: 5-iodo-4-nitro-1H-imidazole
IUPAC: 4-iodo-5-nitro-1H-imidazole

Names & synonyms

76529-48-15-iodo-4-nitro-1H-imidazoleDTXSID80317249RefChem:303545DTXCID702683724-Iodo-5-nitro-1H-imidazole1H-Imidazole, 4-iodo-5-nitro-NSC3134065-iodo-4-nitroimidazole4-iodo-5-nitro-3H-imidazoleCHEMBL366968SCHEMBL4299008

Show more names

AKOS015906121NSC-313406DB-349398H49662F568473

Database identifiers

CAS: 76529-48-1
PubChem CID: 135449449
DTXSID: DTXSID80317249
ChEMBL: CHEMBL366968
Nikkaji: J1.586.978J

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 74.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 125

Experimental & physicochemical properties

LogP0.28

Related reactions

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Compound notes

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