Basic information
- CAS
2021-19-4- Standard SMILES
CCCCN1C(=O)C2CC=CCC2C1=O- InChIKey
HZZBHUQGZJXCEV-UHFFFAOYSA-N- Molecular formula
- C12H17NO2
- Average molar mass
- 207.27 g/mol
- Monoisotopic mass
- 207.12592879
Names & identifiers
- Preferred name
- 2-Butyl-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
- IUPAC
- 2-butyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
- English name
- 2-Butyl-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
- Molecular formula
- C12H17NO2
- Molecular weight
- 207.27
Names & synonyms
2021-19-42-Butyl-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dioneDTXSID30942287RefChem:1062680DTXCID1013706974-Cyclohexene-1, N-butyl-WLN: T56 BVNV GUTJ C4N-Butyl-1,3,6-tetrahydronaphthalimideNSC 160661H-Isoindole-1, 2-butyl-3a,4,7,7a-tetrahydro-NSC 69968N-Butyl-1,2,3,6-tetrahydronaphthalimide
Show more names
AI3-041454-Cyclohexene-1,2-dicarboximide, N-butyl-1H-Isoindole-1,3(2H)-dione, 2-butyl-3a,4,7,7a-tetrahydro-SCHEMBL136064761H-Isoindole-1,3(2H)-dione, N-butyl-3a,4,7,7a-tetrahydro-NSC16066NSC69968NSC-16066
Database identifiers
- CAS
2021-19-4- PubChem CID
- 95074
- DTXSID
DTXSID30942287- Nikkaji
- J48.236F
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 37.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 283
Physicochemical properties
- Boiling point
- 346.3 °C · 346.3°C (rough estimate)
- Density
- 1.0681 · 1.0681 (rough estimate)
- refractive index
- 1.522 · 1.5220 (estimate)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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