1-[2-(Isopropylsulfonyl)ethyl]-2-methyl-5-nitro-1H-imidazole

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Basic information

CAS: 19390-40-0
Standard SMILES: Cc1ncc([N+](=O)[O-])n1CCS(=O)(=O)C(C)C
InChIKey: SECSZAYIMYXQRM-UHFFFAOYSA-N
Molecular formula: C9H15N3O4S
Average molar mass: 261.3 g/mol
Monoisotopic mass: 261.07832714

Names & identifiers

Preferred name: 1-[2-(Isopropylsulfonyl)ethyl]-2-methyl-5-nitro-1H-imidazole
IUPAC: 2-methyl-5-nitro-1-(2-propan-2-ylsulfonylethyl)imidazole

Names & synonyms

1-[2-(Isopropylsulfonyl)ethyl]-2-methyl-5-nitro-1H-imidazoleTINIDAZOLE-ISOPROPYLSCHEMBL11581600DTXSID108796032-methyl-5-nitro-1-[2-(propane-2-sulfonyl)ethyl]-1H-imidazole19390-40-0

Database identifiers

CAS: 19390-40-0
PubChem CID: 23274656
DTXSID: DTXSID10879603
Nikkaji: J1.605.564F

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 106 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 17
Formal charge: 0
Complexity: 371

Experimental & physicochemical properties

LogP0.13

Related reactions

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Compound notes

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