ethyl 2-[1-(2,6-dichlorophenyl)-N'-hydroxymethanimidamido]acetate

• ChemBase ID: 84399
• Molecular Formular: C11H12Cl2N2O3
• Molecular Mass: 291.13058
• Monoisotopic Mass: 290.02249761
• SMILES: N(/C(=N/O)/c1c(cccc1Cl)Cl)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CN/C(=N/O)/c1c(Cl)cccc1Cl
• InChI: InChI=1S/C11H12Cl2N2O3/c1-2-18-9(16)6-14-11(15-17)10-7(12)4-3-5-8(10)13/h3-5,17H,2,6H2,1H3,(H,14,15)
• InChIKey: YODAUEQSYCHMTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[1-(2,6-dichlorophenyl)-N'-hydroxymethanimidamido]acetate
• IUPAC Traditional name: ethyl 2-[1-(2,6-dichlorophenyl)-N'-hydroxymethanimidamido]acetate
• Synonyms: ethyl 2-{[(2,6-dichlorophenyl)(hydroxyimino)methyl]amino}acetate

Database IDs

• CAS Number: 175204-50-9
• MDL Number: MFCD00125163
• PubChem SID: 162071515
• PubChem CID: 4316824

CALCULATED PROPERTIES

• Acid pKa: 8.883714
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3567343
• LogD (pH = 7.4): 2.3429472
• Log P: 2.3569167
• Molar Refractivity: 69.0667 cm^3
• Polarizability: 26.751772 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true