Basic information
- Standard SMILES
CC1(C)CC(=O)c2ccc(-c3ccc(C#N)cc3)cc21- InChIKey
ZDCVEGRMXWJTIK-UHFFFAOYSA-N- Molecular formula
- C18H15NO
- Average molar mass
- 261.3 g/mol
- Monoisotopic mass
- 261.1153641
Names & identifiers
- Preferred name
- 4-(3,3-dimethyl-1-oxo-2,3-dihydro-1H-inden-5-yl)benzonitrile
- IUPAC
- 4-(3,3-dimethyl-1-oxo-2H-inden-5-yl)benzonitrile
Names & synonyms
SCHEMBL4423880ZDCVEGRMXWJTIK-UHFFFAOYSA-N4-(3,3-dimethyl-1-oxo-2,3-dihydro-1H-inden-5-yl)benzonitrile
Database identifiers
- PubChem CID
- 69038294
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 40.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 436
Related reactions
2 records
Compound notes
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