2-(propan-2-yl)oxane-4-carbonitrile

• ChemBase ID: 247805
• Molecular Formular: C9H15NO
• Molecular Mass: 153.2215
• Monoisotopic Mass: 153.11536411
• SMILES: N#CC1CC(OCC1)C(C)C
• Canonical SMILES: N#CC1CCOC(C1)C(C)C
• InChI: InChI=1S/C9H15NO/c1-7(2)9-5-8(6-10)3-4-11-9/h7-9H,3-5H2,1-2H3
• InChIKey: UYOCZEVUQNFQHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)oxane-4-carbonitrile
• IUPAC Traditional name: 2-isopropyloxane-4-carbonitrile
• Synonyms: 2-(propan-2-yl)oxane-4-carbonitrile

Database IDs

• MDL Number: MFCD18814948
• PubChem SID: 164303715
• PubChem CID: 12822948

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5596792
• LogD (pH = 7.4): 1.5596792
• Log P: 1.5596792
• Molar Refractivity: 43.7881 cm^3
• Polarizability: 17.110949 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.685

Product Information

• Purity: 95%