1-(propan-2-yl)-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione

• ChemBase ID: 113690
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: c1(=O)oc(=O)c2c(n1C(C)C)cccc2
• Canonical SMILES: CC(n1c(=O)oc(=O)c2c1cccc2)C
• InChI: InChI=1S/C11H11NO3/c1-7(2)12-9-6-4-3-5-8(9)10(13)15-11(12)14/h3-7H,1-2H3
• InChIKey: XWMZOTFLUVOHGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
• IUPAC Traditional name: 1-isopropyl-3,1-benzoxazine-2,4-dione
• Synonyms: 1-Isopropyl-1H-benzo[d][1,3]oxazine-2,4-dione

Database IDs

• CAS Number: 57384-39-1
• MDL Number: MFCD06490504
• PubChem SID: 162098579
• PubChem CID: 3912570

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1135573
• LogD (pH = 7.4): 2.1135573
• Log P: 2.1135573
• Molar Refractivity: 54.1096 cm^3
• Polarizability: 20.762396 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.546

Product Information

• Purity: 95+%