3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile

• ChemBase ID: 801614
• Molecular Formular: C9H6N2O2
• Molecular Mass: 174.15614
• Monoisotopic Mass: 174.04292744
• SMILES: c12OCC(=O)Nc1ccc(c2)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)OCC(=O)N2
• InChI: InChI=1S/C9H6N2O2/c10-4-6-1-2-7-8(3-6)13-5-9(12)11-7/h1-3H,5H2,(H,11,12)
• InChIKey: OPZUJNUBSIYPRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile
• IUPAC Traditional name: 3-oxo-2,4-dihydro-1,4-benzoxazine-7-carbonitrile
• Synonyms: 3-OXO-3,4-DIHYDRO-2H-1,4-BENZOXAZINE-7-CARBONITRILE

CALCULATED PROPERTIES

• Acid pKa: 11.504056
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6107097
• LogD (pH = 7.4): 0.61067766
• Log P: 0.61071014
• Molar Refractivity: 46.5467 cm^3
• Polarizability: 17.017563 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%