1-benzyl-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione

• ChemBase ID: 52038
• Molecular Formular: C15H11NO3
• Molecular Mass: 253.25274
• Monoisotopic Mass: 253.07389322
• SMILES: c1(=O)c2ccccc2n(c(=O)o1)Cc1ccccc1
• Canonical SMILES: O=c1oc(=O)c2c(n1Cc1ccccc1)cccc2
• InChI: InChI=1S/C15H11NO3/c17-14-12-8-4-5-9-13(12)16(15(18)19-14)10-11-6-2-1-3-7-11/h1-9H,10H2
• InChIKey: XZNZVRHSHRYPDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
• IUPAC Traditional name: 1-benzyl-3,1-benzoxazine-2,4-dione
• Synonyms: N-Benzylisatoic anhydride

Database IDs

• CAS Number: 35710-05-5; 35710-05-0
• MDL Number: MFCD00070638
• PubChem SID: 162056801
• PubChem CID: 520756

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0646474
• LogD (pH = 7.4): 3.0646474
• Log P: 3.0646474
• Molar Refractivity: 69.5548 cm^3
• Polarizability: 26.646975 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-146°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false