3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-oxopropanenitrile

• ChemBase ID: 246490
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c1(c2c(OCCO2)ccc1)C(=O)CC#N
• Canonical SMILES: C(C(=O)c1cccc2c1OCCO2)C#N
• InChI: InChI=1S/C11H9NO3/c12-5-4-9(13)8-2-1-3-10-11(8)15-7-6-14-10/h1-3H,4,6-7H2
• InChIKey: DOTZGDJJMFXCHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-oxopropanenitrile
• Synonyms: 3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-oxopropanenitrile

Database IDs

• MDL Number: MFCD12090253
• PubChem SID: 164302400
• PubChem CID: 43614637

CALCULATED PROPERTIES

• Log P: 0.99420315
• Molar Refractivity: 52.7416 cm^3
• Polarizability: 20.092024 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.146029
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.993224
• LogD (pH = 7.4): 0.92259437

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 0.883

Product Information

• Purity: 95%