Basic information
- CAS
53897-27-1- Standard SMILES
N#CCCCC(N)=O- InChIKey
NHMAWNBVHVQDPU-UHFFFAOYSA-N- Molecular formula
- C5H8N2O
- Average molar mass
- 112.13 g/mol
- Monoisotopic mass
- 112.06366288
Names & identifiers
- Preferred name
- 4-Cyanobutanamide
- IUPAC
- 4-cyanobutanamide
- English name
- 4-Cyanobutanamide
- Molecular formula
- C5H8N2O
- Molecular weight
- 112.13
Names & synonyms
4-cyanobutanamide53897-27-1Butanamide, 4-cyano-4-Cyanobutyramide4-Cyano-butanamideSCHEMBL3106710SCHEMBL6806915SCHEMBL7771422SCHEMBL14738195DTXSID60336514NHMAWNBVHVQDPU-UHFFFAOYSA-NAKOS006340723
Show more names
4-cyano-butyric acid amide
DB-316486
Database identifiers
- CAS
53897-27-1- PubChem CID
- 534243
- DTXSID
DTXSID60336514- Nikkaji
- J110.445D
Properties
Computed structural properties
- XLogP
- -0.9
- Topological polar surface area
- 66.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 122
Physicochemical properties
- Melting point
- 68 · 68-69 °C
- Boiling point
- 150 · 150-162 °C(Press: 0.5 Torr)
- Density
- 1.065 · 1.065±0.06 g/cm3(Predicted)
- pka
- 16.28 · 16.28±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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