5,6-dihydro-1,4-dioxine-2-carbonitrile

• ChemBase ID: 258442
• Molecular Formular: C5H5NO2
• Molecular Mass: 111.0987
• Monoisotopic Mass: 111.03202841
• SMILES: C1(=COCCO1)C#N
• Canonical SMILES: C1COC=C(O1)C#N
• InChI: InChI=1S/C5H5NO2/c6-3-5-4-7-1-2-8-5/h4H,1-2H2
• InChIKey: KVUINIWJOLRKFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dihydro-1,4-dioxine-2-carbonitrile
• IUPAC Traditional name: 5,6-dihydro-1,4-dioxine-2-carbonitrile
• Synonyms: 5,6-dihydro-1,4-dioxine-2-carbonitrile

Database IDs

• MDL Number: MFCD00623570
• PubChem SID: 164314352
• PubChem CID: 12276796

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.2973775
• LogD (pH = 7.4): -0.2973775
• Log P: -0.2973775
• Molar Refractivity: 27.7492 cm^3
• Polarizability: 10.261462 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.505

Product Information

• Purity: 95%