2-methyloxane-4-carbonitrile

• ChemBase ID: 247510
• Molecular Formular: C7H11NO
• Molecular Mass: 125.16834
• Monoisotopic Mass: 125.08406398
• SMILES: N#CC1CC(OCC1)C
• Canonical SMILES: N#CC1CCOC(C1)C
• InChI: InChI=1S/C7H11NO/c1-6-4-7(5-8)2-3-9-6/h6-7H,2-4H2,1H3
• InChIKey: FXTMJUSPCNZIDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyloxane-4-carbonitrile
• IUPAC Traditional name: 2-methyloxane-4-carbonitrile
• Synonyms: 2-methyloxane-4-carbonitrile

Database IDs

• MDL Number: MFCD19651718
• PubChem SID: 164303420
• PubChem CID: 13197201

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.672184
• LogD (pH = 7.4): 0.672184
• Log P: 0.672184
• Molar Refractivity: 34.7925 cm^3
• Polarizability: 13.433679 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.243

Product Information

• Purity: 95%