methyl N-(2-hydroxybenzoyl)carboximidate

• ChemBase ID: 87616
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: O=C(c1ccccc1O)/N=C/OC
• Canonical SMILES: CO/C=N/C(=O)c1ccccc1O
• InChI: InChI=1S/C9H9NO3/c1-13-6-10-9(12)7-4-2-3-5-8(7)11/h2-6,11H,1H3
• InChIKey: PZHHJDXZNQZUSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-(2-hydroxybenzoyl)carboximidate
• IUPAC Traditional name: methyl N-(2-hydroxybenzoyl)carboximidate
• Synonyms: (E/Z)-N-Methoxymethylenesalicylamide; Methyl (2-hydroxybenzoyl)imidoformate

Database IDs

• MDL Number: MFCD09702432
• PubChem SID: 162074656
• PubChem CID: 26966721

CALCULATED PROPERTIES

• Acid pKa: 7.7081013
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5878981
• LogD (pH = 7.4): 1.4184628
• Log P: 1.5905585
• Molar Refractivity: 47.2656 cm^3
• Polarizability: 17.949198 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant