Basic information
- Standard SMILES
CC(O)CCC(C)Oc1ccc(C#N)c(Cl)c1- InChIKey
ZTWPINLGHDALLD-UHFFFAOYSA-N- Molecular formula
- C13H16ClNO2
- Average molar mass
- 253.72 g/mol
Names & identifiers
- Preferred name
- 2-Chloro-4-(4-hydroxy-1-methyl-pentyloxy)-benzonitrile
- IUPAC
- 2-chloro-4-(5-hydroxyhexan-2-yloxy)benzonitrile
Names & synonyms
SCHEMBL3916121ZTWPINLGHDALLD-UHFFFAOYSA-N2-chloro-4-(4-hydroxy-1-methyl-pentyloxy)-benzonitrile
Database identifiers
- PubChem CID
- 11345804
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 53.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 276
Related reactions
2 records
Compound notes
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