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

• ChemBase ID: 802772
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: c12OCCNc1ccc(c2)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)OCCN2
• InChI: InChI=1S/C9H8N2O/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5,11H,3-4H2
• InChIKey: KUAQDDWUSDXYKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 566158-19-8

CALCULATED PROPERTIES

• Acid pKa: 16.623434
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9726712
• LogD (pH = 7.4): 0.9729207
• Log P: 0.97292393
• Molar Refractivity: 46.4676 cm^3
• Polarizability: 16.928776 Å^3
• Polar Surface Area: 45.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%