Basic information
- CAS
23957-73-5- Standard SMILES
Cc1cc(C(C#N)=C(C#N)C#N)c(C)cc1N- InChIKey
LTZWOBIBEKRKQL-UHFFFAOYSA-N- Molecular formula
- C13H10N4
- Average molar mass
- 222.24 g/mol
- Monoisotopic mass
- 222.09054634
Names & identifiers
- Preferred name
- 2-(4-Amino-2,5-dimethylphenyl)ethene-1,1,2-tricarbonitrile
- IUPAC
- 2-(4-amino-2,5-dimethylphenyl)ethene-1,1,2-tricarbonitrile
- English name
- 2-(4-Amino-2,5-xylyl)-1,1,2-ethenetricarbonitrile
- Molecular formula
- C13H10N4
- Molecular weight
- 222.25
Names & synonyms
2-(4-amino-2,5-dimethylphenyl)ethene-1,1,2-tricarbonitrile23957-73-5DTXSID90346641RefChem:251891DTXCID20297713Ethenetricarbonitrile, (4-amino-2,5-xylyl)-2-(4-Amino-2,5-xylyl)-1,1,2-ethenetricarbonitrileLTZWOBIBEKRKQL-UHFFFAOYSA-N(4-Amino-2,5-dimethylphenyl)ethene-1,1,2-tricarbonitrile2-(4-Amino-2,5-dimethylphenyl)-1,1,2-ethylenetricarbonitrile #1,1,2-Ethenetricarbonitrile, 2-(4-amino-2,5-dimethylphenyl)-
Database identifiers
- CAS
23957-73-5- PubChem CID
- 613755
- DTXSID
DTXSID90346641- Nikkaji
- J129.680I
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 97.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 457
Physicochemical properties
- Boiling point
- 393 · 393.0±42.0 °C(Predicted)
- Density
- 1.224 · 1.224±0.06 g/cm3(Predicted)
- pka
- -0.1 · -0.10±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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