methyl 4-{[(propan-2-ylidene)amino]oxy}benzoate

• ChemBase ID: 34471
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: c1(ccc(cc1)ON=C(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)ON=C(C)C
• InChI: InChI=1S/C11H13NO3/c1-8(2)12-15-10-6-4-9(5-7-10)11(13)14-3/h4-7H,1-3H3
• InChIKey: ZIZVNGGDXVPMIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(propan-2-ylidene)amino]oxy}benzoate
• IUPAC Traditional name: methyl 4-[(propan-2-ylideneamino)oxy]benzoate
• Synonyms: Methyl 4-{[(1-methylethylidene)amino]oxy}benzoate

Database IDs

• MDL Number: MFCD12027078
• PubChem SID: 160997778
• PubChem CID: 12244514

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1550355
• LogD (pH = 7.4): 2.1551542
• Log P: 2.1551557
• Molar Refractivity: 56.3017 cm^3
• Polarizability: 21.674265 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false