1-methoxycyclobutane-1-carbonitrile

• ChemBase ID: 248460
• Molecular Formular: C6H9NO
• Molecular Mass: 111.14176
• Monoisotopic Mass: 111.06841391
• SMILES: N#CC1(OC)CCC1
• Canonical SMILES: COC1(CCC1)C#N
• InChI: InChI=1S/C6H9NO/c1-8-6(5-7)3-2-4-6/h2-4H2,1H3
• InChIKey: DTJBZSFLHHEVDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxycyclobutane-1-carbonitrile
• IUPAC Traditional name: 1-methoxycyclobutane-1-carbonitrile
• Synonyms: 1-methoxycyclobutane-1-carbonitrile

Database IDs

• MDL Number: MFCD21684457
• PubChem SID: 164304370
• PubChem CID: 66071122

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.79876196
• LogD (pH = 7.4): 0.79876196
• Log P: 0.79876196
• Molar Refractivity: 29.9284 cm^3
• Polarizability: 11.598407 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.137

Product Information

• Purity: 95%