3-chloro-2,6-dimethoxybenzamide

• ChemBase ID: 79145
• Molecular Formular: C9H10ClNO3
• Molecular Mass: 215.6336
• Monoisotopic Mass: 215.03492087
• SMILES: O=C(c1c(c(ccc1OC)Cl)OC)N
• Canonical SMILES: COc1ccc(c(c1C(=O)N)OC)Cl
• InChI: InChI=1S/C9H10ClNO3/c1-13-6-4-3-5(10)8(14-2)7(6)9(11)12/h3-4H,1-2H3,(H2,11,12)
• InChIKey: RPTGIZCSCCDCQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2,6-dimethoxybenzamide
• IUPAC Traditional name: 3-chloro-2,6-dimethoxybenzamide
• Synonyms: 3-chloro-2,6-dimethoxybenzamide

Database IDs

• CAS Number: 90346-64-8
• MDL Number: MFCD00052963
• PubChem SID: 162043908
• PubChem CID: 2774747

CALCULATED PROPERTIES

• Acid pKa: 12.561232
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1125883
• LogD (pH = 7.4): 1.1125909
• Log P: 1.1125883
• Molar Refractivity: 52.8676 cm^3
• Polarizability: 20.17827 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true