3-[(2E)-but-2-enoyl]-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 188269
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: n1(c(=O)oc2c1cccc2)C(=O)/C=C/C
• Canonical SMILES: C/C=C/C(=O)n1c(=O)oc2c1cccc2
• InChI: InChI=1S/C11H9NO3/c1-2-5-10(13)12-8-6-3-4-7-9(8)15-11(12)14/h2-7H,1H3/b5-2+
• InChIKey: DQMSQRPMEYYXIJ-GORDUTHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2E)-but-2-enoyl]-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-[(2E)-but-2-enoyl]-1,3-benzoxazol-2-one

Database IDs

• PubChem SID: 164244179
• PubChem CID: 933794

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1035528
• LogD (pH = 7.4): 2.1035528
• Log P: 2.1035528
• Molar Refractivity: 54.3705 cm^3
• Polarizability: 20.51755 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds