Basic information
- Standard SMILES
COc1ccc(C#N)cc1C(C)(C)C=O- InChIKey
PTBNRGCQUDDQIO-UHFFFAOYSA-N- Molecular formula
- C12H13NO2
- Average molar mass
- 203.24 g/mol
- Monoisotopic mass
- 203.09462866
Names & identifiers
- Preferred name
- 2-(2-Methoxy-5-cyanophenyl)-2-methyl-1-propanal
- IUPAC
- 4-methoxy-3-(2-methyl-1-oxopropan-2-yl)benzonitrile
Names & synonyms
SCHEMBL11461357PTBNRGCQUDDQIO-UHFFFAOYSA-N2-(2-Methoxy-5-cyanophenyl)-2-methyl-1-propanal
Database identifiers
- PubChem CID
- 20536256
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 50.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 277
Related reactions
3 records
Compound notes
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