N-[(3Z)-6-methoxy-2,3-dihydro-1-benzofuran-3-ylidene]hydroxylamine

• ChemBase ID: 188551
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: c12c(OC/C/1=N\O)cc(cc2)OC
• Canonical SMILES: O/N=C/1\COc2c1ccc(c2)OC
• InChI: InChI=1S/C9H9NO3/c1-12-6-2-3-7-8(10-11)5-13-9(7)4-6/h2-4,11H,5H2,1H3/b10-8+
• InChIKey: YYHALSQIUVXMSN-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3Z)-6-methoxy-2,3-dihydro-1-benzofuran-3-ylidene]hydroxylamine
• IUPAC Traditional name: N-[(3Z)-6-methoxy-2H-1-benzofuran-3-ylidene]hydroxylamine

Database IDs

• PubChem SID: 164244461
• PubChem CID: 9615786

CALCULATED PROPERTIES

• Acid pKa: 7.724995
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.92379117
• LogD (pH = 7.4): 0.7589736
• Log P: 0.9263596
• Molar Refractivity: 46.6498 cm^3
• Polarizability: 17.908735 Å^3
• Polar Surface Area: 51.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers 7:1
• Classification: Rare Derivatives of Natural Compounds