N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)prop-2-enamide

• ChemBase ID: 286000
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: N1c2cc(NC(=O)C=C)ccc2OCC1=O
• Canonical SMILES: C=CC(=O)Nc1ccc2c(c1)NC(=O)CO2
• InChI: InChI=1S/C11H10N2O3/c1-2-10(14)12-7-3-4-9-8(5-7)13-11(15)6-16-9/h2-5H,1,6H2,(H,12,14)(H,13,15)
• InChIKey: LSFNQUPCXDRXGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)prop-2-enamide
• IUPAC Traditional name: N-(3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)prop-2-enamide
• Synonyms: N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)prop-2-enamide

Database IDs

• MDL Number: MFCD14603962
• PubChem SID: 180671531
• PubChem CID: 61250855

CALCULATED PROPERTIES

• Acid pKa: 11.487769
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7486169
• LogD (pH = 7.4): 0.7485836
• Log P: 0.7486173
• Molar Refractivity: 60.3358 cm^3
• Polarizability: 21.670757 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.193

Product Information

• Purity: 95%