4-[(2Z)-2-(1H-pyrazin-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
Basic information
- CAS
5444-92-8- Standard SMILES
Oc1ccc(C=Cc2cnccn2)cc1- InChIKey
KDLWVYJOFARPRV-UHFFFAOYSA-N- Molecular formula
- C12H10N2O
- Average molar mass
- 198.22 g/mol
- Monoisotopic mass
- 198.07931295
Names & identifiers
- Preferred name
- 4-[(2Z)-2-(1H-pyrazin-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
- IUPAC
- 4-(2-pyrazin-2-ylethenyl)phenol
- English name
- 4-(2-Pyrazinylethenyl)phenol
- Molecular formula
- C12H10N2O
- Molecular weight
- 198.22
Names & synonyms
SCHEMBL9792421DTXSID4013025264-[2-(2-Pyrazinyl)ethenyl]phenol4-[2-(pyrazin-2-yl)ethenyl]phenolDS-0146684-[(2Z)-2-(1H-pyrazin-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-one4-(2-Pyrazinylethenyl)phenol4-(2-(pyrazin-2-yl)ethyl)phenol
Database identifiers
- CAS
5444-92-8- PubChem CID
- 227585
- DTXSID
DTXSID401302526
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 46 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 210
Physicochemical properties
- Boiling point
- 351.692 · 351.692±32.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.258 · 1.258±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 9.663 · 9.663±0.30(predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: 4-(2-Pyrazinylethenyl)phenol is a member of styrenes.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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