methyl (2-methyl-4-nitro-1H-imidazol-1-yl)acetate
Basic information
- CAS
25023-24-9- Standard SMILES
COC(=O)Cn1cc([N+](=O)[O-])nc1C- InChIKey
UBPSDJINTHTAGK-UHFFFAOYSA-N- Molecular formula
- C7H9N3O4
- Average molar mass
- 199.16 g/mol
- Monoisotopic mass
- 199.05930578
Names & identifiers
- Preferred name
- methyl (2-methyl-4-nitro-1H-imidazol-1-yl)acetate
- IUPAC
- methyl 2-(2-methyl-4-nitroimidazol-1-yl)acetate
- English name
- methyl (2-methyl-4-nitro-1H-imidazol-1-yl)acetate
- Molecular formula
- C7H9N3O4
- Molecular weight
- 199.16
Names & synonyms
methyl (2-methyl-4-nitro-1H-imidazol-1-yl)acetate25023-24-9Methyl 2-(2-methyl-4-nitro-1H-imidazol-1-yl)acetatemethyl 2-(2-methyl-4-nitroimidazol-1-yl)acetateMFCD01872220Methyl 2-(2-methyl-4-nitroimidazolyl)acetate1H-imidazole-1-acetic acid, 2-methyl-4-nitro-, methyl esterMLS000728259CHEMBL1320132DTXSID601247239HMS2688M11ALBB-009939
Show more names
EU-0085740ZERO/001492ZINC00269034methyl 2-(2-methyl-4-nitro-imidazol-1-yl)acetatemethyl 2-(2-methyl-4-nitro-imidazol-1-yl)ethanoate2-(2-methyl-4-nitro-1-imidazolyl)acetic acid methyl ester
HTS08116SBB001725STK351490AKOS000276492AKOS015922045LS-03353SMR000306952ST4054522
Database identifiers
- CAS
25023-24-9- PubChem CID
- 777925
- DTXSID
DTXSID601247239- ChEMBL
CHEMBL1320132- Nikkaji
- J488.001C
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 89.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 240
Experimental & physicochemical properties
Solubility>29.9 [ug/mL] (The mean of the results at pH 7.4)
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Related reactions
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Compound notes
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