3-(6,6-Dimethylbicyclo(3.1.1)hept-2-yl)acrylonitrile
Basic information
- CAS
79570-08-4- Standard SMILES
CC1(C)C2CCC(/C=C/C#N)C1C2- InChIKey
CNTLYFYZUXZSBL-ONEGZZNKSA-N- Molecular formula
- C12H17N
- Average molar mass
- 175.27 g/mol
- Monoisotopic mass
- 175.13609955
Names & identifiers
- Preferred name
- 3-(6,6-Dimethylbicyclo(3.1.1)hept-2-yl)acrylonitrile
- IUPAC
- (E)-3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)prop-2-enenitrile
Names & synonyms
EINECS 279-188-379570-08-43-(6,6-Dimethylbicyclo(3.1.1)hept-2-yl)acrylonitrileCNTLYFYZUXZSBL-ONEGZZNKSA-NNS00061081
Database identifiers
- CAS
79570-08-4- PubChem CID
- 44153160
- EC Number
- 279-188-3
- Nikkaji
- J342.591F
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 279
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Compound notes
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