3-methoxy-2-nitrobenzamide

• ChemBase ID: 172972
• Molecular Formular: C8H8N2O4
• Molecular Mass: 196.16012
• Monoisotopic Mass: 196.04840675
• SMILES: c1ccc(c(c1C(=O)N)[N+](=O)[O-])OC
• Canonical SMILES: COc1cccc(c1[N+](=O)[O-])C(=O)N
• InChI: InChI=1S/C8H8N2O4/c1-14-6-4-2-3-5(8(9)11)7(6)10(12)13/h2-4H,1H3,(H2,9,11)
• InChIKey: MZGJDLQJIXSZRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-2-nitrobenzamide
• IUPAC Traditional name: 3-methoxy-2-nitrobenzamide
• Synonyms: 3-Methoxy-2-nitro-benzamide; 2-Nitro-m-anisamide; 3-Methoxy-2-nitrobenzamide

Database IDs

• CAS Number: 99595-85-4
• PubChem SID: 164228882
• PubChem CID: 1274493

CALCULATED PROPERTIES

• Acid pKa: 11.956782
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.60619915
• LogD (pH = 7.4): 0.6062098
• Log P: 0.606199
• Molar Refractivity: 48.9243 cm^3
• Polarizability: 17.685654 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethanol; Methanol
• Apperance: White Solid