3-oxo-3,4-dihydro-2H-1-benzopyran-6-carbonitrile

• ChemBase ID: 802968
• Molecular Formular: C10H7NO2
• Molecular Mass: 173.16808
• Monoisotopic Mass: 173.04767847
• SMILES: c1cc2c(cc1C#N)CC(=O)CO2
• Canonical SMILES: N#Cc1ccc2c(c1)CC(=O)CO2
• InChI: InChI=1S/C10H7NO2/c11-5-7-1-2-10-8(3-7)4-9(12)6-13-10/h1-3H,4,6H2
• InChIKey: JJDBEBLIZYOGCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3,4-dihydro-2H-1-benzopyran-6-carbonitrile
• IUPAC Traditional name: 3-oxo-2,4-dihydro-1-benzopyran-6-carbonitrile
• Synonyms: 3-OXO-3,4-DIHYDRO-2H-1-BENZOPYRAN-6-CARBONITRILE

CALCULATED PROPERTIES

• Acid pKa: 12.565513
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3403735
• LogD (pH = 7.4): 1.3403707
• Log P: 1.3403735
• Molar Refractivity: 46.5424 cm^3
• Polarizability: 17.706844 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%