5-Butyl-2-hydroxybenzonitrile
Basic information
- CAS
52899-63-5- Standard SMILES
CCCCc1ccc(O)c(C#N)c1- InChIKey
CYURSYQPPHRSMN-UHFFFAOYSA-N- Molecular formula
- C11H13NO
- Average molar mass
- 175.23 g/mol
- Monoisotopic mass
- 175.09971404
Names & identifiers
- Preferred name
- 5-Butyl-2-hydroxybenzonitrile
- IUPAC
- 5-butyl-2-hydroxybenzonitrile
Names & synonyms
5-butyl-2-hydroxybenzonitrile52899-63-5Benzonitrile, 5-butyl-2-hydroxy-Oprea1_313122SCHEMBL11127882DTXSID40399788DA-37646AH-411/31149001
Database identifiers
- CAS
52899-63-5- PubChem CID
- 4138728
- DTXSID
DTXSID40399788- Nikkaji
- J2.694.867C
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 44 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 194
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Compound notes
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