Basic information
- CAS
796881-19-1- Standard SMILES
COc1ccc(OCC(=O)C2CC2)c(C#N)c1- InChIKey
BYVDOBZIPLWBEZ-UHFFFAOYSA-N- Molecular formula
- C13H13NO3
- Average molar mass
- 231.25 g/mol
- Monoisotopic mass
- 231.08954328
Names & identifiers
- Preferred name
- 2-(2-Cyclopropyl-2-oxoethoxy)-5-methoxybenzonitrile
- IUPAC
- 2-(2-cyclopropyl-2-oxoethoxy)-5-methoxybenzonitrile
Names & synonyms
2-(2-cyclopropyl-2-oxoethoxy)-5-methoxybenzonitrile796881-19-1MLS000768952CHEMBL1321809DTXSID501328993HMS2783N21STK546468AKOS003827501SMR0004336432-(2-Cyclopropyl-2-oxo-ethoxy)-5-methoxy-benzonitrile
Database identifiers
- CAS
796881-19-1- PubChem CID
- 950443
- DTXSID
DTXSID501328993- ChEMBL
CHEMBL1321809
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 59.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 329
Experimental & physicochemical properties
Solubility27.5 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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