3-chloro-2,6-dimethoxy-5-nitrobenzamide

• ChemBase ID: 79153
• Molecular Formular: C9H9ClN2O5
• Molecular Mass: 260.63116
• Monoisotopic Mass: 260.01999908
• SMILES: [N+](=O)(c1c(c(c(c(c1)Cl)OC)C(=O)N)OC)[O-]
• Canonical SMILES: COc1c(cc(c(c1C(=O)N)OC)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C9H9ClN2O5/c1-16-7-4(10)3-5(12(14)15)8(17-2)6(7)9(11)13/h3H,1-2H3,(H2,11,13)
• InChIKey: XHJGSTYWRKCRFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2,6-dimethoxy-5-nitrobenzamide
• IUPAC Traditional name: 3-chloro-2,6-dimethoxy-5-nitrobenzamide
• Synonyms: 3-chloro-2,6-dimethoxy-5-nitrobenzamide

Database IDs

• CAS Number: 175135-58-7
• MDL Number: MFCD00052964
• PubChem SID: 162043916
• PubChem CID: 2774755

CALCULATED PROPERTIES

• Acid pKa: 11.661773
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0525727
• LogD (pH = 7.4): 1.0525937
• Log P: 1.0525725
• Molar Refractivity: 60.1923 cm^3
• Polarizability: 22.240355 Å^3
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true