3-(prop-2-enoyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 188230
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: n1(c(=O)oc2c1cccc2)C(=O)C=C
• Canonical SMILES: C=CC(=O)n1c(=O)oc2c1cccc2
• InChI: InChI=1S/C10H7NO3/c1-2-9(12)11-7-5-3-4-6-8(7)14-10(11)13/h2-6H,1H2
• InChIKey: PTUSBBZLXOAAOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-enoyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-(prop-2-enoyl)-1,3-benzoxazol-2-one

Database IDs

• PubChem SID: 164244140
• PubChem CID: 933768

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.716918
• LogD (pH = 7.4): 1.716918
• Log P: 1.716918
• Molar Refractivity: 48.697 cm^3
• Polarizability: 18.684736 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