2-(Hex-3-ene-1,5-diyn-1-yl)benzonitrile
Basic information
- CAS
685830-33-5- Standard SMILES
C#CC=CC#Cc1ccccc1C#N- InChIKey
ZZLUAXYMBKYWII-UHFFFAOYSA-N- Molecular formula
- C13H7N
- Average molar mass
- 177.2 g/mol
- Monoisotopic mass
- 177.05784923
Names & identifiers
- Preferred name
- 2-(Hex-3-ene-1,5-diyn-1-yl)benzonitrile
- IUPAC
- 2-hex-3-en-1,5-diynylbenzonitrile
Names & synonyms
2-(Hex-3-ene-1,5-diyn-1-yl)benzonitrile685830-33-5SCHEMBL5095167DTXSID70797354
Database identifiers
- CAS
685830-33-5- PubChem CID
- 71374580
- DTXSID
DTXSID70797354
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 370
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Compound notes
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