2-(morpholin-4-ylmethyl)prop-2-enenitrile

• ChemBase ID: 81007
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: N#CC(=C)CN1CCOCC1
• Canonical SMILES: N#CC(=C)CN1CCOCC1
• InChI: InChI=1S/C8H12N2O/c1-8(6-9)7-10-2-4-11-5-3-10/h1-5,7H2
• InChIKey: KTJFPJBVQJTSJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-ylmethyl)prop-2-enenitrile
• IUPAC Traditional name: 2-(morpholin-4-ylmethyl)prop-2-enenitrile
• Synonyms: 2-(morpholinomethyl)acrylonitrile

Database IDs

• CAS Number: 35961-50-3
• MDL Number: MFCD00052024
• PubChem SID: 162068126
• PubChem CID: 2776847

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.31997645
• LogD (pH = 7.4): 0.36202493
• Log P: 0.36258823
• Molar Refractivity: 43.2038 cm^3
• Polarizability: 16.556435 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true