Basic information
- CAS
5955-75-9- Standard SMILES
COc1cc(C(=O)C#N)cc(OC)c1OC- InChIKey
NHZLVOHMHLFZLS-UHFFFAOYSA-N- Molecular formula
- C11H11NO4
- Average molar mass
- 221.21 g/mol
- Monoisotopic mass
- 221.06880783
Names & identifiers
- Preferred name
- 3,4,5-Trimethoxy-alpha-oxobenzeneacetonitrile
- IUPAC
- 3,4,5-trimethoxybenzoyl cyanide
Names & synonyms
5955-75-9ACETOPHENONE, 2-NITRILO-3',4',5'-TRIMETHOXY-DTXSID50208231RefChem:1065677DTXCID701307223,4,5-Trimethoxy-alpha-oxobenzeneacetonitrile3,4,5-trimethoxybenzoyl cyanideBLV826AG52NSC-58984NSC 58984BRN 2699129AI3-33431
Show more names
2-Nitrilo-3',4',5'-trimethoxyacetophenoneBenzeneacetonitrile, 3,4,5-trimethoxy-alpha-oxo-NSC58984UNII-BLV826AG524-10-00-04018 (Beilstein Handbook Reference)3,4,5-trimethoxybenzoylcyanideSCHEMBL98326973,4,5-Trimethoxybenzene-1-carbonyl cyanide
Database identifiers
- CAS
5955-75-9- PubChem CID
- 22239
- DTXSID
DTXSID50208231- UNII
- BLV826AG52
- Nikkaji
- J55.049C
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 68.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 282
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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