(E)-N-[(3-methoxy-2-propoxyphenyl)methylidene]hydroxylamine

• ChemBase ID: 24315
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: c1(c(/C=N/O)cccc1OC)OCCC
• Canonical SMILES: CCCOc1c(OC)cccc1/C=N/O
• InChI: InChI=1S/C11H15NO3/c1-3-7-15-11-9(8-12-13)5-4-6-10(11)14-2/h4-6,8,13H,3,7H2,1-2H3/b12-8+
• InChIKey: QQUVUUIKEFIANU-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[(3-methoxy-2-propoxyphenyl)methylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[(3-methoxy-2-propoxyphenyl)methylidene]hydroxylamine
• Synonyms: 3-Methoxy-2-propoxybenzaldehyde oxime

Database IDs

• MDL Number: MFCD09710937
• PubChem SID: 160987622
• PubChem CID: 24779665

CALCULATED PROPERTIES

• Acid pKa: 7.4116025
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.253786
• LogD (pH = 7.4): 1.9657203
• Log P: 2.2592158
• Molar Refractivity: 58.6627 cm^3
• Polarizability: 22.302681 Å^3
• Polar Surface Area: 51.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false