3-Acetyl-1-methyl-1,4-dihydropyridine-4-carbonitrile
Basic information
- CAS
66720-18-1- Standard SMILES
CC(=O)C1=CN(C)C=CC1C#N- InChIKey
CXFGTUVQQLLCSN-UHFFFAOYSA-N- Molecular formula
- C9H10N2O
- Average molar mass
- 162.19 g/mol
- Monoisotopic mass
- 162.07931295
Names & identifiers
- Preferred name
- 3-Acetyl-1-methyl-1,4-dihydropyridine-4-carbonitrile
- IUPAC
- 3-acetyl-1-methyl-4H-pyridine-4-carbonitrile
- English name
- 4-Pyridinecarbonitrile, 3-acetyl-1,4-dihydro-1-methyl- (9CI)
- Molecular formula
- C9H10N2O
- Molecular weight
- 162.19
Names & synonyms
66720-18-13-acetyl-1-methyl-1,4-dihydropyridine-4-carbonitrileNSC95186DTXSID50294215NSC-95186DB-2839114-PYRIDINECARBONITRILE, 3-ACETYL-1,4-DIHYDRO-1-METHYL-4-Pyridinecarbonitrile, 3-acetyl-1,4-dihydro-1-methyl- (9CI)
Database identifiers
- CAS
66720-18-1- PubChem CID
- 262014
- DTXSID
DTXSID50294215
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 44.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 306
Physicochemical properties
- Boiling point
- 337 · 337.0±42.0 °C(Predicted)
- Density
- 1.13 · 1.13±0.1 g/cm3(Predicted)
- pka
- 2.89 · 2.89±0.60(Predicted)
- Comptox DTXSID
- 50294215 · DTXSID50294215
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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