octahydropyrido[2,1-c]morpholine-3-carbonitrile

• ChemBase ID: 243728
• Molecular Formular: C9H14N2O
• Molecular Mass: 166.22026
• Monoisotopic Mass: 166.11061308
• SMILES: N12CC(C#N)OCC1CCCC2
• Canonical SMILES: N#CC1OCC2N(C1)CCCC2
• InChI: InChI=1S/C9H14N2O/c10-5-9-6-11-4-2-1-3-8(11)7-12-9/h8-9H,1-4,6-7H2
• InChIKey: IUYZKCJVSORTEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydropyrido[2,1-c]morpholine-3-carbonitrile
• IUPAC Traditional name: octahydropyrido[2,1-c]morpholine-3-carbonitrile
• Synonyms: octahydropyrido[2,1-c]morpholine-3-carbonitrile

Database IDs

• MDL Number: MFCD22578738
• PubChem SID: 164299638
• PubChem CID: 71757329

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.41058013
• LogD (pH = 7.4): 0.626117
• Log P: 0.6296907
• Molar Refractivity: 45.684 cm^3
• Polarizability: 17.91493 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.32

Product Information

• Purity: 95%