4-Butyl-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
Basic information
- CAS
860611-69-4- Standard SMILES
CCCCC1C(C#N)=C(C)NC2=C1C(=O)CC(C)(C)C2- InChIKey
PYVKIQMLTVKMHS-UHFFFAOYSA-N- Molecular formula
- C17H24N2O
- Average molar mass
- 272.4 g/mol
Names & identifiers
- Preferred name
- 4-Butyl-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
- IUPAC
- 4-butyl-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
- English name
- 4-Butyl-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
- Molecular formula
- C17H24N2O
- Molecular weight
- 272.39
Names & synonyms
860611-69-44-butyl-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile4-butyl-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrileMFCD041241634-butyl-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrileMLS000541387CHEMBL1550200HMS2332G16AKOS015991790SMR000126245CS-0459164SR-01000307029
Show more names
3-Quinolinecarbonitrile, 4-butyl-1,4,5,6,7,8-hexahydro-2,7,7-trimethyl-5-oxo-
10W-0267SR-01000307029-1
Database identifiers
- CAS
860611-69-4- ChEMBL
CHEMBL1550200
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 52.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 543
Physicochemical properties
- Boiling point
- 411.6 · 411.6±45.0 °C(Predicted)
- Density
- 1.06 · 1.06±0.1 g/cm3(Predicted)
- pka
- 0.77 · 0.77±0.70(Predicted)
- HS Code
- 2933499090 · 2933499090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2933499090
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Related reactions
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Compound notes
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