3-(2,6-dimethylmorpholin-4-yl)-3-oxopropanenitrile

• ChemBase ID: 260946
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: N1(C(=O)CC#N)CC(OC(C1)C)C
• Canonical SMILES: CC1OC(C)CN(C1)C(=O)CC#N
• InChI: InChI=1S/C9H14N2O2/c1-7-5-11(6-8(2)13-7)9(12)3-4-10/h7-8H,3,5-6H2,1-2H3
• InChIKey: MVTWXVWAQWYWIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dimethylmorpholin-4-yl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(2,6-dimethylmorpholin-4-yl)-3-oxopropanenitrile
• Synonyms: 3-(2,6-dimethylmorpholin-4-yl)-3-oxopropanenitrile

Database IDs

• MDL Number: MFCD00276691
• PubChem SID: 164316856
• PubChem CID: 2799271

CALCULATED PROPERTIES

• Acid pKa: 8.424809
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.01862487
• LogD (pH = 7.4): -0.05726479
• Log P: -0.018109286
• Molar Refractivity: 47.4948 cm^3
• Polarizability: 18.365263 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 0.166

Product Information

• Purity: 95%