Basic information
- CAS
55329-75-4- Standard SMILES
CCOc1cc2cc(CCC#N)c(C)cc2cn1- InChIKey
LCWUYDIBNSCHKS-UHFFFAOYSA-N- Molecular formula
- C15H16N2O
- Average molar mass
- 240.3 g/mol
- Monoisotopic mass
- 240.12626314
Names & identifiers
- Preferred name
- 3-(3-Ethoxy-7-methylisoquinolin-6-yl)propanenitrile
- IUPAC
- 3-(3-ethoxy-7-methylisoquinolin-6-yl)propanenitrile
- English name
- 3-(3-ethoxy-7-methyl-isoquinolin-6-yl)propanenitrile
- Molecular formula
- C15H16N2O
- Molecular weight
- 240.3
Names & synonyms
55329-75-43-(3-ethoxy-7-methylisoquinolin-6-yl)propanenitrileNSC3005663-(3-ethoxy-7-methyl-isoquinolin-6-yl)propanenitrileDTXSID40316177NSC-300566DB-3242546-Isoquinolinepropanenitrile, 3-ethoxy-7-methyl-
Database identifiers
- CAS
55329-75-4- PubChem CID
- 327079
- DTXSID
DTXSID40316177
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 45.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 309
Physicochemical properties
- Melting point
- 113 · 113-114 °C(Solv: ethanol (64-17-5))
- Boiling point
- 417.8 · 417.8±40.0 °C(Predicted)
- Density
- 1.111 · 1.111±0.06 g/cm3(Predicted)
- pka
- 4.21 · 4.21±0.40(Predicted)
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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