hexahydro-1H-pyrrolo[2,1-c]morpholine-3-carbonitrile

• ChemBase ID: 285594
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: N12CC(C#N)OCC1CCC2
• Canonical SMILES: N#CC1OCC2N(C1)CCC2
• InChI: InChI=1S/C8H12N2O/c9-4-8-5-10-3-1-2-7(10)6-11-8/h7-8H,1-3,5-6H2
• InChIKey: QTSMFXRROVYNJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22628563
• PubChem SID: 180671125
• PubChem CID: 71868686

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7382151
• LogD (pH = 7.4): 0.14644408
• Log P: 0.18512201
• Molar Refractivity: 41.083 cm^3
• Polarizability: 16.078245 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.239

Product Information

• Purity: 95%