Benzoic acid, 3,4,5-tris(acetyloxy)-, (1-methyl-5-nitro-1H-imidazol-2-yl)methyl ester

HCID 149339

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Basic information

CAS: 104575-37-3
Standard SMILES: CC(=O)Oc1cc(C(=O)OCc2ncc([N+](=O)[O-])n2C)cc(OC(C)=O)c1OC(C)=O
InChIKey: BJRSXYCKMOHYOC-UHFFFAOYSA-N
Molecular formula: C18H17N3O10
Average molar mass: 435.3 g/mol
Monoisotopic mass: 435.09139375

Names & identifiers

Preferred name: Benzoic acid, 3,4,5-tris(acetyloxy)-, (1-methyl-5-nitro-1H-imidazol-2-yl)methyl ester
IUPAC: (1-methyl-5-nitroimidazol-2-yl)methyl 3,4,5-triacetyloxybenzoate

Names & synonyms

(1-Methyl-5-nitro-1H-imidazol-2-yl)methyl 3,4,5-tris(acetyloxy)benzoateBenzoic acid, 3,4,5-tris(acetyloxy)-, (1-methyl-5-nitro-1H-imidazol-2-yl)methyl ester104575-37-3CHEMBL290526DTXSID60146579

Database identifiers

CAS: 104575-37-3
PubChem CID: 149339
DTXSID: DTXSID60146579
ChEMBL: CHEMBL290526

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 169 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 11
Rotatable bonds: 10
Heavy atoms: 31
Formal charge: 0
Complexity: 698

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