3-amino-2-(1H-benzimidazol-2-yl)prop-2-enenitrile
Basic information
- CAS
63613-30-9- Standard SMILES
N#CC(=CN)c1nc2ccccc2[nH]1- InChIKey
ZHVBDJNLEXWQGJ-UHFFFAOYSA-N- Molecular formula
- C10H8N4
- Average molar mass
- 184.2 g/mol
- Monoisotopic mass
- 184.07489627
Names & identifiers
- Preferred name
- 3-amino-2-(1H-benzimidazol-2-yl)prop-2-enenitrile
- IUPAC
- 3-amino-2-(1H-benzimidazol-2-yl)prop-2-enenitrile
- English name
- 1H-Benzimidazole-2-acetonitrile,alpha-(aminomethylene)-(9CI)
- Molecular formula
- C10H8N4
- Molecular weight
- 184.2
Names & synonyms
1H-Benzimidazole-2-acetonitrile, α-(aminomethylene)-1H-Benzimidazole-2-acetonitrile,alpha-(aminomethylene)-(9CI)
Database identifiers
- CAS
63613-30-9- PubChem CID
- 85438645
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 78.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 288
Physicochemical properties
- Melting point
- 228 · 228-229 °C(Solvent: Ethanol)
- Boiling point
- 498.407 · 498.407±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.35 · 1.350±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 9.24 · 9.240±0.10(predicted)
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Compound notes
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