4-[[[(2-Chloro-4-fluorophenyl)methoxy]imino]methyl]-1,4,5,6-tetrahydro-2-methyl-6-oxo-3-pyridinecarbonitrile
Basic information
- CAS
338392-25-9- Standard SMILES
CC1=C(C#N)C(C=NOCc2ccc(F)cc2Cl)CC(=O)N1- InChIKey
LWKMXUGZGKPHSI-UHFFFAOYSA-N- Molecular formula
- C15H13ClFN3O2
- Average molar mass
- 321.73 g/mol
- Monoisotopic mass
- 321.0680325
Names & identifiers
- Preferred name
- 4-[[[(2-Chloro-4-fluorophenyl)methoxy]imino]methyl]-1,4,5,6-tetrahydro-2-methyl-6-oxo-3-pyridinecarbonitrile
- IUPAC
- 4-[(2-chloro-4-fluorophenyl)methoxyiminomethyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
- English name
- 4-(([(2-CHLORO-4-FLUOROBENZYL)OXY]IMINO)METHYL)-2-METHYL-6-OXO-1,4,5,6-TETRAHYDRO-3-PYRIDINECARBONITRILE
- Molecular formula
- C15H13ClFN3O2
- Molecular weight
- 321.73
Names & synonyms
DTXSID001109439HMS2648L144-[[[(2-Chloro-4-fluorophenyl)methoxy]imino]methyl]-1,4,5,6-tetrahydro-2-methyl-6-oxo-3-pyridinecarbonitrile4-(([(2-CHLORO-4-FLUOROBENZYL)OXY]IMINO)METHYL)-2-METHYL-6-OXO-1,4,5,6-TETRAHYDRO-3-PYRIDINECARBONITRILE3-Pyridinecarbonitrile, 4-[[[(2-chloro-4-fluorophenyl)methoxy]imino]methyl]-1,4,5,6-tetrahydro-2-methyl-6-oxo-4-[(1E)-{[(2-chloro-4-fluorophenyl)methoxy]imino}methyl]-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
Database identifiers
- CAS
338392-25-9- PubChem CID
- 3851983
- DTXSID
DTXSID001109439
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 74.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 540
Physicochemical properties
- Density
- 1.34 · 1.34±0.1 g/cm3(Predicted)
- pka
- 12.54 · 12.54±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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