Basic information
- CAS
3785-87-3- Standard SMILES
CN(C)c1ccc(C=C(C#N)C(N)=O)cc1- InChIKey
TVPUSDGUXXMGMH-UHFFFAOYSA-N- Molecular formula
- C12H13N3O
- Average molar mass
- 215.25 g/mol
- Monoisotopic mass
- 215.10586205
Names & identifiers
- Preferred name
- Alpha-cyano-4-(dimethylamino)-cinnamamide
- IUPAC
- 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide
Names & synonyms
ALPHA-CYANO-4-(DIMETHYLAMINO)-CINNAMAMIDE2-Cyano-3-[4-(dimethylamino)phenyl]-2-propenamide2-Cyano-3-(4-(dimethylamino)phenyl)-2-propenamideRefChem:555467652-137-62-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamideSCHEMBL5950171CHEMBL5599279DTXSID201233741AKOS030690504
Database identifiers
- CAS
3785-87-3- PubChem CID
- 19619
- DTXSID
DTXSID201233741- ChEMBL
CHEMBL5599279- EC Number
- 652-137-6
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 70.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 329
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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