5-(morpholin-4-yl)pentanenitrile

• ChemBase ID: 112181
• Molecular Formular: C9H16N2O
• Molecular Mass: 168.23614
• Monoisotopic Mass: 168.12626314
• SMILES: N#CCCCCN1CCOCC1
• Canonical SMILES: N#CCCCCN1CCOCC1
• InChI: InChI=1S/C9H16N2O/c10-4-2-1-3-5-11-6-8-12-9-7-11/h1-3,5-9H2
• InChIKey: WTUXHXRBJCBHNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholin-4-yl)pentanenitrile
• IUPAC Traditional name: 5-(morpholin-4-yl)pentanenitrile
• Synonyms: 5-MORPHOLINOVALERONITRILE

Database IDs

• CAS Number: 84145-72-2
• PubChem SID: 162097455
• PubChem CID: 97017

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.4619652
• LogD (pH = 7.4): 0.15289609
• Log P: 0.4778438
• Molar Refractivity: 48.1819 cm^3
• Polarizability: 18.639002 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05222834

MP Biomedicals Rare Chemical collection