3-methoxy-4-nitrobenzamide

• ChemBase ID: 113041
• Molecular Formular: C8H8N2O4
• Molecular Mass: 196.16012
• Monoisotopic Mass: 196.04840675
• SMILES: [N+](=O)(c1c(cc(C(=O)N)cc1)OC)[O-]
• Canonical SMILES: COc1cc(ccc1[N+](=O)[O-])C(=O)N
• InChI: InChI=1S/C8H8N2O4/c1-14-7-4-5(8(9)11)2-3-6(7)10(12)13/h2-4H,1H3,(H2,9,11)
• InChIKey: HBEDVMJPLSCWPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-nitrobenzamide
• IUPAC Traditional name: 3-methoxy-4-nitrobenzamide
• Synonyms: 3-methoxy-4-nitrobenzamide

Database IDs

• CAS Number: 92241-87-7
• MDL Number: MFCD18398357
• PubChem SID: 162097683
• PubChem CID: 11063338

CALCULATED PROPERTIES

• Acid pKa: 13.102189
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.606199
• LogD (pH = 7.4): 0.6061998
• Log P: 0.606199
• Molar Refractivity: 48.9243 cm^3
• Polarizability: 17.682343 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198 °C

Product Information

• Purity: >95%