2-Pyrrolidinone, 1-(4-(3a,4,7,7a-tetrahydro-2-isoindolinyl)-2-butynyl)-
Basic information
- CAS
14053-09-9- Standard SMILES
O=C1CCCN1CC#CCN1CC2CC=CCC2C1- InChIKey
ISKILFGLUIDQFS-UHFFFAOYSA-N- Molecular formula
- C16H22N2O
- Average molar mass
- 258.36 g/mol
- Monoisotopic mass
- 258.17321333
Names & identifiers
- Preferred name
- 2-Pyrrolidinone, 1-(4-(3a,4,7,7a-tetrahydro-2-isoindolinyl)-2-butynyl)-
- IUPAC
- 1-[4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)but-2-ynyl]pyrrolidin-2-one
- English name
- 1-[4-(3a,4,7,7a-Tetrahydroisoindolin-2-yl)-2-butynyl]-2-pyrrolidone
- Molecular formula
- C16H22N2O
- Molecular weight
- 258.36
Names & synonyms
14053-09-9BRN 14767641-(4-(3a,4,7,7a-Tetrahydro-2-isoindolinyl)-2-butynyl)-2-pyrrolidinone5-21-06-00371 (Beilstein Handbook Reference)2-Pyrrolidinone, 1-(4-(3a,4,7,7a-tetrahydro-2-isoindolinyl)-2-butynyl)-RefChem:2668501-[4-(3a,4,7,7a-Tetrahydroisoindolin-2-yl)-2-butynyl]-2-pyrrolidone1-[4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)but-2-ynyl]pyrrolidin-2-oneDTXSID109308691-[4-(1,3,3a,4,7,7a-Hexahydro-2H-isoindol-2-yl)but-2-yn-1-yl]pyrrolidin-2-one2-Pyrrolidinone, 1-[4-(1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)-2-butyn-1-yl]-
Database identifiers
- CAS
14053-09-9- PubChem CID
- 203237
- DTXSID
DTXSID10930869- Nikkaji
- J107.090H
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 23.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 426
Physicochemical properties
- Boiling point
- 433.7 · 433.7±45.0 °C(Predicted)
- Density
- 1.117 · 1.117±0.06 g/cm3(Predicted)
- pka
- 7.68 · 7.68±0.20(Predicted)
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Compound notes
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