5-(allylamino)-4-chloro-2-(3,3-dimethyl-2-oxobutyl)-3(2H)-pyridazinone
Basic information
- CAS
477860-39-2- Standard SMILES
C=CCNc1cnn(CC(=O)C(C)(C)C)c(=O)c1Cl- InChIKey
CEFQCHLCQNNNCZ-UHFFFAOYSA-N- Molecular formula
- C13H18ClN3O2
- Average molar mass
- 283.75 g/mol
Names & identifiers
- Preferred name
- 5-(allylamino)-4-chloro-2-(3,3-dimethyl-2-oxobutyl)-3(2H)-pyridazinone
- IUPAC
- 4-chloro-2-(3,3-dimethyl-2-oxobutyl)-5-(prop-2-enylamino)pyridazin-3-one
- English name
- 5-(Allylamino)-4-chloro-2-(3,3-dimethyl-2-oxobutyl)-3(2H)-pyridazinone
- Molecular formula
- C13H18ClN3O2
- Molecular weight
- 283.75
Names & synonyms
5-(allylamino)-4-chloro-2-(3,3-dimethyl-2-oxobutyl)-3(2H)-pyridazinone477860-39-24-chloro-2-(3,3-dimethyl-2-oxobutyl)-5-(prop-2-enylamino)pyridazin-3-oneOprea1_270625AKOS00508106212N-362S4-chloro-2-(3,3-dimethyl-2-oxobutyl)-5-[(prop-2-en-1-yl)amino]-2,3-dihydropyridazin-3-one3(2H)-Pyridazinone, 4-chloro-2-(3,3-dimethyl-2-oxobutyl)-5-(2-propen-1-ylamino)-
Database identifiers
- CAS
477860-39-2
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 61.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 461
Physicochemical properties
- Boiling point
- 364 · 364.0±52.0 °C(Predicted)
- Density
- 1.18 · 1.18±0.1 g/cm3(Predicted)
- pka
- 0.41 · 0.41±0.20(Predicted)
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