1-(morpholin-4-yl)cyclopentane-1-carbonitrile

• ChemBase ID: 33630
• Molecular Formular: C10H16N2O
• Molecular Mass: 180.24684
• Monoisotopic Mass: 180.12626314
• SMILES: N1(C2(C#N)CCCC2)CCOCC1
• Canonical SMILES: N#CC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C10H16N2O/c11-9-10(3-1-2-4-10)12-5-7-13-8-6-12/h1-8H2
• InChIKey: FKGGDZUTOZLKTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(morpholin-4-yl)cyclopentane-1-carbonitrile
• IUPAC Traditional name: 1-(morpholin-4-yl)cyclopentane-1-carbonitrile
• Synonyms: 1-Morpholin-4-ylcyclopentanecarbonitrile

Database IDs

• CAS Number: 62317-19-5
• MDL Number: MFCD09761245
• PubChem SID: 160996937
• PubChem CID: 16644595

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0398979
• LogD (pH = 7.4): 1.0897758
• Log P: 1.0904502
• Molar Refractivity: 50.5795 cm^3
• Polarizability: 19.753305 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.824

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%