Basic information
- CAS
72111-60-5- Standard SMILES
CCCCc1nc(C#N)c(C#N)nc1Cl- InChIKey
MDXNKKBBAVUXSS-UHFFFAOYSA-N- Molecular formula
- C10H9ClN4
- Average molar mass
- 220.66 g/mol
- Monoisotopic mass
- 220.051574
Names & identifiers
- Preferred name
- 5-Butyl-6-chloropyrazine-2,3-dicarbonitrile
- IUPAC
- 5-butyl-6-chloropyrazine-2,3-dicarbonitrile
- English name
- 5-Chloro-6-butyl-2,3-pyrazinedicarbonitrile
- Molecular formula
- C10H9ClN4
- Molecular weight
- 220.66
Names & synonyms
5-Butyl-6-chloropyrazine-2,3-dicarbonitrile72111-60-52,3-Dicyano-5-chloro-6-n-butylpyrazineSCHEMBL11091456DTXSID60512674MDXNKKBBAVUXSS-UHFFFAOYSA-N5-Chloro-6-butyl-2,3-pyrazinedicarbonitrile2,3-Pyrazinedicarbonitrile, 5-butyl-6-chloro-
Database identifiers
- CAS
72111-60-5- PubChem CID
- 12907201
- DTXSID
DTXSID60512674- Nikkaji
- J419.548E
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 73.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 299
Experimental & physicochemical properties
LogP2.89
Physicochemical properties
- Boiling point
- 359.2 · 359.2±42.0 °C(Predicted)
- Density
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- pka
- -9.05 · -9.05±0.10(Predicted)
Related reactions
3 records
Compound notes
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