2-amino-N-methoxy-N-methyl-5-nitrobenzamide

• ChemBase ID: 160230
• Molecular Formular: C9H11N3O4
• Molecular Mass: 225.20134
• Monoisotopic Mass: 225.07495585
• SMILES: c1cc(cc(c1N)C(=O)N(C)OC)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(C(=O)N(OC)C)c(cc1)N
• InChI: InChI=1S/C9H11N3O4/c1-11(16-2)9(13)7-5-6(12(14)15)3-4-8(7)10/h3-5H,10H2,1-2H3
• InChIKey: SCQCSIBASAKKBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-methoxy-N-methyl-5-nitrobenzamide
• IUPAC Traditional name: 2-amino-N-methoxy-N-methyl-5-nitrobenzamide
• Synonyms: 2-Amino-N-methoxy-N-methyl-5-nitrobenzamide

Database IDs

• CAS Number: 628300-35-6
• PubChem SID: 162254365
• PubChem CID: 29971692

CALCULATED PROPERTIES

• Acid pKa: 16.420042
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1833991
• LogD (pH = 7.4): 1.1833994
• Log P: 1.1833994
• Molar Refractivity: 58.3051 cm^3
• Polarizability: 20.679228 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethyl Sulfoxide; Ethyl Acetate; Methanol
• Apperance: Yellow Solid