3-hydroxy(2,2-2H2)propanenitrile

• ChemBase ID: 171115
• Molecular Formular: C3H5NO
• Molecular Mass: 71.0779
• Monoisotopic Mass: 71.03711379
• SMILES: C(CC#N)O
• Canonical SMILES: OCCC#N
• InChI: InChI=1S/C3H5NO/c4-2-1-3-5/h5H,1,3H2
• InChIKey: WSGYTJNNHPZFKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy(2,2-^2H₂)propanenitrile
• IUPAC Traditional name: 3-hydroxy(2,2-^2H₂)propanenitrile
• Synonyms: 2-Cyanoethyl-d2 Alcohol; 2-Hydroxycyanoethane-d2; 2-Hydroxyethyl-d2 Cyanide; Ethylene-d2 Cyanohydrin; Glycol Canohydrin-d2; NSC 2598-d2; 3-Hydroxypropionitrile-d2

Database IDs

• PubChem SID: 164227025
• PubChem CID: 12263228

CALCULATED PROPERTIES

• Acid pKa: 15.1908455
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7456322
• LogD (pH = 7.4): -0.7456322
• Log P: -0.7456322
• Molar Refractivity: 18.0246 cm^3
• Polarizability: 6.7570677 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Light Yellow Oil