morpholine-3-carbonitrile

• ChemBase ID: 282765
• Molecular Formular: C5H8N2O
• Molecular Mass: 112.12982
• Monoisotopic Mass: 112.06366289
• SMILES: N#CC1NCCOC1
• Canonical SMILES: C1OCCNC1C#N
• InChI: InChI=1S/C5H8N2O/c6-3-5-4-8-2-1-7-5/h5,7H,1-2,4H2
• InChIKey: OTGILAPKWVHCSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: morpholine-3-carbonitrile
• IUPAC Traditional name: morpholine-3-carbonitrile
• Synonyms: morpholine-3-carbonitrile

Database IDs

• MDL Number: MFCD09863124
• PubChem SID: 180668296
• PubChem CID: 13444041

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6757352
• LogD (pH = 7.4): -0.66364676
• Log P: -0.6634905
• Molar Refractivity: 28.5771 cm^3
• Polarizability: 11.296153 Å^3
• Polar Surface Area: 45.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): -1.069

Product Information

• Purity: 95%