Basic information
- CAS
720674-88-4- Standard SMILES
COc1ccc(C(=O)C(C#N)=NNc2ccccc2Cl)cc1- InChIKey
XZINNBRGTGMKII-UHFFFAOYSA-N- Molecular formula
- C16H12ClN3O2
- Average molar mass
- 313.74 g/mol
- Monoisotopic mass
- 313.0618043
Names & identifiers
- Preferred name
- 2-[2-(2-Chlorophenyl)hydrazinylidene]-3-(4-methoxyphenyl)-3-oxopropanenitrile
- IUPAC
- N-(2-chloroanilino)-2-(4-methoxyphenyl)-2-oxoethanimidoyl cyanide
- English name
- 2-[(2-chlorophenyl)hydrazono]-3-(4-methoxyphenyl)-3-oxopropanenitrile
- Molecular formula
- C16H12ClN3O2
- Molecular weight
- 313.74
Names & synonyms
DTXSID001145643720674-88-42-[2-(2-Chlorophenyl)hydrazinylidene]-3-(4-methoxyphenyl)-3-oxopropanenitrileI+/--[2-(2-Chlorophenyl)hydrazinylidene]-4-methoxy-I(2)-oxobenzenepropanenitrile2-[(2-chlorophenyl)hydrazono]-3-(4-methoxyphenyl)-3-oxopropanenitrile
Database identifiers
- CAS
720674-88-4- PubChem CID
- 830573
- DTXSID
DTXSID001145643
Properties
Computed structural properties
- XLogP
- 5.6
- Topological polar surface area
- 74.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 463
Physicochemical properties
- Boiling point
- 466.748 · 466.748±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.247 · 1.247±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 5.834 · 5.834±0.10(predicted)
Chemistry & industry
Suppliers1 total
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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